REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3k73_1_R DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE CTTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAELSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 A N 1.355 124.153 122.820 -0.035 0.000 2.366 2 A HA 0.616 4.939 4.320 0.005 0.000 0.250 2 A C -0.272 177.283 177.584 -0.048 0.000 1.099 2 A CA -0.516 51.494 52.037 -0.044 0.000 0.794 2 A CB 0.158 19.126 19.000 -0.053 0.000 1.056 2 A HN 0.745 nan 8.150 nan 0.000 0.499 3 V N 1.434 121.315 119.914 -0.055 0.000 2.599 3 V HA 0.022 4.145 4.120 0.005 0.000 0.300 3 V C 0.592 176.641 176.094 -0.076 0.000 1.034 3 V CA 0.577 62.839 62.300 -0.063 0.000 1.115 3 V CB 0.054 31.838 31.823 -0.065 0.000 0.934 3 V HN 0.745 nan 8.190 nan 0.000 0.485 4 K N 4.090 124.442 120.400 -0.081 0.000 2.264 4 K HA 0.512 4.835 4.320 0.005 0.000 0.277 4 K C -0.867 175.651 176.600 -0.138 0.000 1.067 4 K CA -0.361 55.869 56.287 -0.095 0.000 0.900 4 K CB 1.436 33.889 32.500 -0.077 0.000 1.124 4 K HN 0.499 nan 8.250 nan 0.000 0.469 5 V N 2.370 122.199 119.914 -0.143 0.000 2.483 5 V HA 0.534 4.657 4.120 0.005 0.000 0.295 5 V C -0.165 175.801 176.094 -0.213 0.000 1.035 5 V CA -0.885 61.310 62.300 -0.174 0.000 0.896 5 V CB 1.540 33.287 31.823 -0.127 0.000 0.986 5 V HN 0.834 nan 8.190 nan 0.000 0.447 6 A N 5.594 128.209 122.820 -0.342 0.000 2.331 6 A HA 0.855 5.178 4.320 0.005 0.000 0.320 6 A C -0.740 176.710 177.584 -0.225 0.000 1.138 6 A CA -0.550 51.246 52.037 -0.402 0.000 0.790 6 A CB 0.721 19.085 19.000 -1.061 0.000 1.206 6 A HN 0.775 nan 8.150 nan 0.000 0.470 7 I N 2.444 123.006 120.570 -0.014 0.000 2.312 7 I HA 0.176 4.349 4.170 0.005 0.000 0.290 7 I C -0.162 176.071 176.117 0.192 0.000 1.008 7 I CA -0.477 60.892 61.300 0.116 0.000 1.226 7 I CB 1.387 39.562 38.000 0.291 0.000 1.371 7 I HN 0.634 nan 8.210 nan 0.000 0.468 8 N N 4.963 123.769 118.700 0.178 0.000 2.414 8 N HA 0.483 5.226 4.740 0.005 0.000 0.256 8 N C -0.056 175.627 175.510 0.288 0.000 1.029 8 N CA 0.348 53.567 53.050 0.282 0.000 0.948 8 N CB 1.108 39.774 38.487 0.298 0.000 1.102 8 N HN 0.810 nan 8.380 nan 0.000 0.496 9 G N 3.225 112.214 108.800 0.315 0.000 2.940 9 G HA2 -0.237 3.725 3.960 0.005 0.000 0.273 9 G HA3 -0.237 3.725 3.960 0.005 0.000 0.273 9 G C -0.360 174.759 174.900 0.364 0.000 1.030 9 G CA -0.714 44.575 45.100 0.315 0.000 1.066 9 G HN 0.532 nan 8.290 nan 0.000 0.466 10 F N 3.309 123.348 119.950 0.148 0.000 2.727 10 F HA 0.437 4.967 4.527 0.005 0.000 0.349 10 F C 1.367 177.219 175.800 0.087 0.000 1.172 10 F CA -0.070 57.997 58.000 0.111 0.000 1.355 10 F CB -0.346 38.703 39.000 0.082 0.000 1.546 10 F HN 0.571 nan 8.300 nan 0.000 0.596 11 G N 1.009 109.871 108.800 0.104 0.000 2.582 11 G HA2 0.114 4.077 3.960 0.005 0.000 0.232 11 G HA3 0.114 4.077 3.960 0.005 0.000 0.232 11 G C 1.218 176.090 174.900 -0.047 0.000 1.458 11 G CA -0.358 44.767 45.100 0.042 0.000 1.062 11 G HN 0.120 nan 8.290 nan 0.000 0.566 12 R N -0.668 119.832 120.500 0.001 0.000 2.103 12 R HA -0.086 4.257 4.340 0.005 0.000 0.234 12 R C 2.467 178.770 176.300 0.006 0.000 1.132 12 R CA 1.035 57.130 56.100 -0.009 0.000 0.925 12 R CB -1.104 29.210 30.300 0.023 0.000 0.842 12 R HN 0.425 nan 8.270 nan 0.000 0.430 13 I N -0.025 120.584 120.570 0.066 0.000 2.315 13 I HA -0.104 4.069 4.170 0.005 0.000 0.248 13 I C 2.407 178.586 176.117 0.104 0.000 1.117 13 I CA 1.442 62.814 61.300 0.120 0.000 1.404 13 I CB -1.869 36.247 38.000 0.194 0.000 1.071 13 I HN 0.232 nan 8.210 nan 0.000 0.419 14 G N 1.192 110.049 108.800 0.095 0.000 2.459 14 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 14 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 14 G C 1.889 176.815 174.900 0.043 0.000 1.183 14 G CA 0.402 45.592 45.100 0.151 0.000 0.776 14 G HN 0.322 nan 8.290 nan 0.000 0.552 15 R N -0.241 120.068 120.500 -0.317 0.000 2.092 15 R HA 0.153 4.496 4.340 0.005 0.000 0.231 15 R C 2.610 178.850 176.300 -0.099 0.000 1.119 15 R CA 0.632 56.374 56.100 -0.597 0.000 0.970 15 R CB -0.405 29.382 30.300 -0.855 0.000 0.864 15 R HN 0.328 nan 8.270 nan 0.000 0.440 16 L N 0.103 121.309 121.223 -0.029 0.000 2.156 16 L HA -0.040 4.303 4.340 0.005 0.000 0.208 16 L C 2.606 179.533 176.870 0.095 0.000 1.095 16 L CA 0.826 55.695 54.840 0.048 0.000 0.770 16 L CB -0.514 41.570 42.059 0.042 0.000 0.914 16 L HN 0.213 nan 8.230 nan 0.000 0.439 17 A N -0.045 122.839 122.820 0.108 0.000 1.930 17 A HA -0.245 4.078 4.320 0.005 0.000 0.217 17 A C 2.152 179.814 177.584 0.130 0.000 1.175 17 A CA 1.172 53.269 52.037 0.099 0.000 0.627 17 A CB -0.703 18.359 19.000 0.104 0.000 0.815 17 A HN 0.373 nan 8.150 nan 0.000 0.443 18 F N 0.620 120.627 119.950 0.096 0.000 2.069 18 F HA -0.212 4.317 4.527 0.004 0.000 0.298 18 F C 2.487 178.360 175.800 0.122 0.000 1.113 18 F CA 2.107 60.198 58.000 0.152 0.000 1.214 18 F CB -0.193 38.992 39.000 0.308 0.000 0.978 18 F HN 0.102 nan 8.300 nan 0.000 0.474 19 R N -0.337 120.407 120.500 0.406 0.000 2.103 19 R HA -0.235 4.107 4.340 0.005 0.000 0.242 19 R C 2.326 178.718 176.300 0.153 0.000 1.142 19 R CA 1.823 58.139 56.100 0.361 0.000 0.960 19 R CB -0.459 30.029 30.300 0.313 0.000 0.858 19 R HN 0.168 nan 8.270 nan 0.000 0.439 20 R N 1.140 121.686 120.500 0.077 0.000 2.092 20 R HA -0.017 4.326 4.340 0.005 0.000 0.231 20 R C 1.925 178.199 176.300 -0.043 0.000 1.119 20 R CA 1.293 57.397 56.100 0.007 0.000 0.970 20 R CB -0.403 29.891 30.300 -0.011 0.000 0.864 20 R HN 0.206 nan 8.270 nan 0.000 0.440 21 I N 0.783 121.304 120.570 -0.081 0.000 2.454 21 I HA -0.250 3.923 4.170 0.005 0.000 0.254 21 I C 1.636 177.662 176.117 -0.152 0.000 1.156 21 I CA 0.837 62.053 61.300 -0.140 0.000 1.433 21 I CB -0.198 37.687 38.000 -0.193 0.000 1.082 21 I HN 0.233 nan 8.210 nan 0.000 0.432 22 Q N 0.952 120.673 119.800 -0.132 0.000 2.291 22 Q HA -0.196 4.147 4.340 0.005 0.000 0.206 22 Q C 1.406 177.382 176.000 -0.040 0.000 0.976 22 Q CA 1.220 56.983 55.803 -0.068 0.000 0.875 22 Q CB -0.308 28.478 28.738 0.081 0.000 0.927 22 Q HN 0.713 nan 8.270 nan 0.000 0.450 23 E N -0.686 119.488 120.200 -0.043 0.000 2.499 23 E HA 0.216 4.569 4.350 0.005 0.000 0.199 23 E C -0.502 176.064 176.600 -0.056 0.000 1.016 23 E CA -0.112 56.262 56.400 -0.045 0.000 0.933 23 E CB 0.583 30.258 29.700 -0.041 0.000 1.050 23 E HN -0.139 nan 8.360 nan 0.000 0.462 24 V N 2.069 121.943 119.914 -0.067 0.000 2.380 24 V HA 0.178 4.301 4.120 0.005 0.000 0.286 24 V C -0.316 175.738 176.094 -0.066 0.000 1.015 24 V CA -0.811 61.446 62.300 -0.071 0.000 0.834 24 V CB 1.331 33.101 31.823 -0.088 0.000 1.009 24 V HN 0.198 nan 8.190 nan 0.000 0.428 25 E N 2.688 122.856 120.200 -0.053 0.000 2.398 25 E HA 0.447 4.800 4.350 0.005 0.000 0.263 25 E C 1.253 177.825 176.600 -0.047 0.000 1.046 25 E CA 0.840 57.213 56.400 -0.046 0.000 0.908 25 E CB 0.743 30.423 29.700 -0.035 0.000 0.963 25 E HN 1.026 nan 8.360 nan 0.000 0.431 26 G N 2.153 110.925 108.800 -0.046 0.000 2.159 26 G HA2 -0.276 3.687 3.960 0.005 0.000 0.256 26 G HA3 -0.276 3.687 3.960 0.005 0.000 0.256 26 G C -0.114 174.751 174.900 -0.058 0.000 0.977 26 G CA -0.105 44.967 45.100 -0.046 0.000 0.652 26 G HN 0.340 nan 8.290 nan 0.000 0.531 27 L N 0.028 121.209 121.223 -0.071 0.000 2.381 27 L HA 0.700 5.043 4.340 0.005 0.000 0.274 27 L C -0.280 176.528 176.870 -0.104 0.000 0.988 27 L CA -0.701 54.087 54.840 -0.087 0.000 0.824 27 L CB 2.154 44.156 42.059 -0.095 0.000 1.263 27 L HN 0.133 nan 8.230 nan 0.000 0.410 28 E N 1.962 122.099 120.200 -0.106 0.000 2.272 28 E HA 0.407 4.760 4.350 0.005 0.000 0.269 28 E C -1.349 175.172 176.600 -0.131 0.000 0.877 28 E CA -0.741 55.586 56.400 -0.122 0.000 0.755 28 E CB 3.313 32.961 29.700 -0.086 0.000 1.192 28 E HN 0.203 nan 8.360 nan 0.000 0.422 29 V N 4.047 123.858 119.914 -0.171 0.000 2.389 29 V HA 0.031 4.154 4.120 0.005 0.000 0.264 29 V C 1.074 177.141 176.094 -0.045 0.000 1.049 29 V CA -0.071 62.169 62.300 -0.100 0.000 0.932 29 V CB 0.808 32.589 31.823 -0.070 0.000 1.011 29 V HN 0.657 nan 8.190 nan 0.000 0.475 30 V N 1.962 121.843 119.914 -0.055 0.000 3.644 30 V HA 0.728 4.850 4.120 0.005 0.000 0.267 30 V C 0.634 176.709 176.094 -0.033 0.000 1.277 30 V CA 0.653 62.926 62.300 -0.045 0.000 1.096 30 V CB 0.149 31.951 31.823 -0.035 0.000 0.828 30 V HN 0.840 nan 8.190 nan 0.000 0.446 31 A N -0.420 122.388 122.820 -0.019 0.000 2.517 31 A HA 0.802 5.125 4.320 0.005 0.000 0.297 31 A C -1.279 176.345 177.584 0.066 0.000 1.050 31 A CA -0.386 51.691 52.037 0.068 0.000 0.694 31 A CB 2.221 21.378 19.000 0.263 0.000 1.277 31 A HN 0.336 nan 8.150 nan 0.000 0.400 32 V N 2.047 121.994 119.914 0.055 0.000 2.656 32 V HA 0.592 4.715 4.120 0.005 0.000 0.307 32 V C -0.695 175.533 176.094 0.222 0.000 1.051 32 V CA -0.640 61.685 62.300 0.041 0.000 0.893 32 V CB 2.200 33.829 31.823 -0.323 0.000 0.999 32 V HN 0.972 nan 8.190 nan 0.000 0.426 33 N N 3.351 122.240 118.700 0.316 0.000 2.314 33 N HA 0.556 5.299 4.740 0.005 0.000 0.294 33 N C -1.057 174.607 175.510 0.256 0.000 1.029 33 N CA -0.371 52.878 53.050 0.332 0.000 0.845 33 N CB 2.081 40.812 38.487 0.407 0.000 1.321 33 N HN 0.808 nan 8.380 nan 0.000 0.481 34 D N 1.871 122.394 120.400 0.205 0.000 3.455 34 D HA 0.347 4.990 4.640 0.005 0.000 0.320 34 D C -0.762 175.621 176.300 0.138 0.000 1.401 34 D CA -0.250 53.865 54.000 0.192 0.000 0.982 34 D CB 0.778 41.707 40.800 0.215 0.000 1.397 34 D HN 0.445 nan 8.370 nan 0.000 0.607 35 L N 1.083 122.374 121.223 0.114 0.000 3.209 35 L HA 0.315 4.658 4.340 0.005 0.000 0.279 35 L C 0.323 177.231 176.870 0.063 0.000 1.301 35 L CA 0.002 54.886 54.840 0.073 0.000 1.004 35 L CB 1.139 43.228 42.059 0.049 0.000 1.402 35 L HN 0.183 nan 8.230 nan 0.000 0.577 36 T N -1.482 113.115 114.554 0.071 0.000 2.754 36 T HA 0.249 4.602 4.350 0.005 0.000 0.296 36 T C -1.545 173.182 174.700 0.046 0.000 1.205 36 T CA -0.644 61.489 62.100 0.056 0.000 1.009 36 T CB 1.763 70.670 68.868 0.066 0.000 1.368 36 T HN 0.329 nan 8.240 nan 0.000 0.509 37 D N 0.787 121.207 120.400 0.033 0.000 2.411 37 D HA 0.182 4.825 4.640 0.005 0.000 0.251 37 D C 0.049 176.364 176.300 0.026 0.000 1.201 37 D CA -0.331 53.683 54.000 0.023 0.000 0.996 37 D CB 0.696 41.504 40.800 0.013 0.000 1.101 37 D HN 0.446 nan 8.370 nan 0.000 0.504 38 D N -0.217 120.198 120.400 0.024 0.000 2.224 38 D HA -0.106 4.537 4.640 0.005 0.000 0.205 38 D C 1.268 177.565 176.300 -0.005 0.000 0.965 38 D CA 0.827 54.849 54.000 0.037 0.000 0.852 38 D CB -0.164 40.678 40.800 0.069 0.000 0.947 38 D HN 0.494 nan 8.370 nan 0.000 0.494 39 D N -0.410 119.991 120.400 0.002 0.000 2.144 39 D HA -0.128 4.515 4.640 0.005 0.000 0.200 39 D C 1.911 178.216 176.300 0.008 0.000 0.978 39 D CA 0.686 54.687 54.000 0.000 0.000 0.833 39 D CB 0.145 40.944 40.800 -0.002 0.000 0.961 39 D HN -0.040 nan 8.370 nan 0.000 0.470 40 M N -0.183 119.423 119.600 0.010 0.000 2.077 40 M HA -0.040 4.443 4.480 0.005 0.000 0.261 40 M C 1.657 177.982 176.300 0.042 0.000 1.070 40 M CA 1.415 56.737 55.300 0.036 0.000 1.125 40 M CB -0.342 32.279 32.600 0.035 0.000 1.339 40 M HN 0.056 nan 8.290 nan 0.000 0.409 41 L N -0.259 120.964 121.223 -0.001 0.000 1.990 41 L HA -0.253 4.090 4.340 0.005 0.000 0.213 41 L C 2.573 179.283 176.870 -0.266 0.000 1.072 41 L CA 1.586 56.401 54.840 -0.040 0.000 0.755 41 L CB -1.414 40.574 42.059 -0.118 0.000 0.889 41 L HN 0.468 nan 8.230 nan 0.000 0.432 42 A N -0.767 121.800 122.820 -0.422 0.000 1.902 42 A HA -0.299 4.024 4.320 0.005 0.000 0.217 42 A C 2.107 179.548 177.584 -0.239 0.000 1.181 42 A CA 1.996 53.730 52.037 -0.504 0.000 0.623 42 A CB -0.919 17.883 19.000 -0.330 0.000 0.818 42 A HN 0.550 nan 8.150 nan 0.000 0.443 43 H N -0.198 118.787 119.070 -0.142 0.000 2.352 43 H HA -0.001 4.558 4.556 0.005 0.000 0.299 43 H C 1.641 176.966 175.328 -0.004 0.000 1.097 43 H CA 1.974 58.016 56.048 -0.011 0.000 1.311 43 H CB -0.165 29.628 29.762 0.052 0.000 1.377 43 H HN 0.376 nan 8.280 nan 0.000 0.504 44 L N -0.425 120.789 121.223 -0.014 0.000 2.341 44 L HA -0.037 4.305 4.340 0.005 0.000 0.214 44 L C 2.117 178.865 176.870 -0.203 0.000 1.115 44 L CA 0.244 55.045 54.840 -0.064 0.000 0.820 44 L CB -0.137 41.909 42.059 -0.022 0.000 0.944 44 L HN 0.308 nan 8.230 nan 0.000 0.452 45 L N 0.005 121.057 121.223 -0.286 0.000 2.072 45 L HA -0.133 4.210 4.340 0.005 0.000 0.205 45 L C 2.427 179.093 176.870 -0.341 0.000 1.079 45 L CA 1.786 56.389 54.840 -0.395 0.000 0.752 45 L CB -0.379 41.362 42.059 -0.530 0.000 0.906 45 L HN 0.029 nan 8.230 nan 0.000 0.436 46 K N -1.378 118.787 120.400 -0.392 0.000 2.025 46 K HA -0.095 4.228 4.320 0.005 0.000 0.207 46 K C -0.271 175.995 176.600 -0.557 0.000 1.049 46 K CA 1.212 57.199 56.287 -0.499 0.000 0.933 46 K CB -0.142 31.847 32.500 -0.852 0.000 0.714 46 K HN 0.175 nan 8.250 nan 0.000 0.438 47 Y N 0.185 120.359 120.300 -0.211 0.000 2.360 47 Y HA 0.297 4.850 4.550 0.004 0.000 0.337 47 Y C -0.471 175.358 175.900 -0.118 0.000 1.039 47 Y CA -1.393 56.605 58.100 -0.170 0.000 1.109 47 Y CB 1.477 39.773 38.460 -0.273 0.000 1.201 47 Y HN -0.078 nan 8.280 nan 0.000 0.458 48 D N 1.365 121.821 120.400 0.093 0.000 2.616 48 D HA 0.153 4.795 4.640 0.005 0.000 0.238 48 D C 0.322 176.648 176.300 0.044 0.000 1.354 48 D CA -0.142 53.882 54.000 0.040 0.000 0.970 48 D CB 1.947 42.754 40.800 0.012 0.000 1.369 48 D HN 0.616 nan 8.370 nan 0.000 0.585 49 T N 2.879 117.455 114.554 0.036 0.000 2.597 49 T HA -0.171 4.182 4.350 0.005 0.000 0.267 49 T C 1.773 176.482 174.700 0.014 0.000 1.053 49 T CA 1.375 63.492 62.100 0.028 0.000 1.165 49 T CB 0.061 68.947 68.868 0.029 0.000 0.863 49 T HN 0.470 nan 8.240 nan 0.000 0.427 50 M N 0.172 119.773 119.600 0.000 0.000 2.534 50 M HA 0.194 4.677 4.480 0.005 0.000 0.263 50 M C 1.771 178.065 176.300 -0.011 0.000 1.152 50 M CA 0.895 56.186 55.300 -0.015 0.000 1.145 50 M CB -0.414 32.164 32.600 -0.037 0.000 1.333 50 M HN 0.156 nan 8.290 nan 0.000 0.477 51 Q N 0.292 120.091 119.800 -0.001 0.000 2.282 51 Q HA 0.372 4.714 4.340 0.005 0.000 0.206 51 Q C 0.709 176.716 176.000 0.012 0.000 0.878 51 Q CA 0.439 56.244 55.803 0.003 0.000 0.944 51 Q CB 0.763 29.506 28.738 0.008 0.000 1.100 51 Q HN 0.551 nan 8.270 nan 0.000 0.509 52 G N 1.742 110.554 108.800 0.021 0.000 2.746 52 G HA2 -0.245 3.718 3.960 0.005 0.000 0.685 52 G HA3 -0.245 3.718 3.960 0.005 0.000 0.685 52 G C -0.879 174.045 174.900 0.040 0.000 1.350 52 G CA -0.832 44.285 45.100 0.027 0.000 0.837 52 G HN 0.229 nan 8.290 nan 0.000 0.564 53 R N -0.708 119.815 120.500 0.039 0.000 2.570 53 R HA 0.275 4.617 4.340 0.005 0.000 0.277 53 R C 0.647 176.950 176.300 0.005 0.000 1.039 53 R CA -0.176 55.933 56.100 0.015 0.000 1.065 53 R CB 0.243 30.550 30.300 0.011 0.000 0.964 53 R HN 0.512 nan 8.270 nan 0.000 0.428 54 F N 2.807 122.673 119.950 -0.141 0.000 2.578 54 F HA -0.075 4.454 4.527 0.004 0.000 0.381 54 F C 1.459 177.211 175.800 -0.080 0.000 1.069 54 F CA 0.425 58.366 58.000 -0.098 0.000 1.231 54 F CB 0.738 39.669 39.000 -0.116 0.000 1.086 54 F HN 0.642 nan 8.300 nan 0.000 0.564 55 T N 2.456 116.556 114.554 -0.757 0.000 2.812 55 T HA 0.099 4.451 4.350 0.005 0.000 0.264 55 T C 1.491 175.924 174.700 -0.444 0.000 1.042 55 T CA 0.609 62.419 62.100 -0.483 0.000 1.140 55 T CB -1.016 67.635 68.868 -0.362 0.000 0.870 55 T HN 0.666 nan 8.240 nan 0.000 0.445 56 G N 1.036 109.391 108.800 -0.742 0.000 2.466 56 G HA2 0.358 4.321 3.960 0.005 0.000 0.279 56 G HA3 0.358 4.321 3.960 0.005 0.000 0.279 56 G C -0.525 174.456 174.900 0.136 0.000 1.410 56 G CA -0.641 44.357 45.100 -0.170 0.000 1.065 56 G HN 0.528 nan 8.290 nan 0.000 0.547 57 E N -1.357 118.978 120.200 0.226 0.000 2.183 57 E HA 0.483 4.836 4.350 0.005 0.000 0.271 57 E C -1.137 175.582 176.600 0.199 0.000 0.919 57 E CA -0.530 55.973 56.400 0.171 0.000 0.781 57 E CB 2.408 32.169 29.700 0.102 0.000 1.140 57 E HN 0.110 nan 8.360 nan 0.000 0.402 58 V N 2.528 122.509 119.914 0.112 0.000 2.531 58 V HA 0.373 4.496 4.120 0.005 0.000 0.301 58 V C -0.371 175.745 176.094 0.037 0.000 1.034 58 V CA -0.699 61.629 62.300 0.046 0.000 0.865 58 V CB 1.857 33.620 31.823 -0.101 0.000 0.995 58 V HN 0.674 nan 8.190 nan 0.000 0.424 59 E N 2.479 122.722 120.200 0.073 0.000 2.292 59 E HA 0.586 4.938 4.350 0.005 0.000 0.272 59 E C -1.572 175.086 176.600 0.096 0.000 0.881 59 E CA -0.622 55.819 56.400 0.068 0.000 0.754 59 E CB 2.728 32.468 29.700 0.067 0.000 1.201 59 E HN 0.470 nan 8.360 nan 0.000 0.425 60 V N 4.276 124.232 119.914 0.070 0.000 2.488 60 V HA 0.222 4.344 4.120 0.005 0.000 0.277 60 V C 0.434 176.564 176.094 0.061 0.000 1.046 60 V CA -0.161 62.189 62.300 0.083 0.000 0.986 60 V CB 0.725 32.578 31.823 0.050 0.000 0.989 60 V HN 0.480 nan 8.190 nan 0.000 0.475 61 V N 1.477 121.424 119.914 0.056 0.000 3.164 61 V HA 0.661 4.784 4.120 0.005 0.000 0.313 61 V C -0.313 175.779 176.094 -0.003 0.000 1.188 61 V CA -1.179 61.132 62.300 0.018 0.000 1.058 61 V CB 1.917 33.742 31.823 0.004 0.000 1.110 61 V HN 0.653 nan 8.190 nan 0.000 0.453 62 D N 0.709 121.100 120.400 -0.015 0.000 2.434 62 D HA 0.444 5.087 4.640 0.005 0.000 0.252 62 D C 1.232 177.498 176.300 -0.058 0.000 1.185 62 D CA 2.015 55.998 54.000 -0.027 0.000 0.886 62 D CB 0.488 41.276 40.800 -0.020 0.000 1.148 62 D HN 1.595 nan 8.370 nan 0.000 0.483 63 G N 2.066 110.820 108.800 -0.077 0.000 2.162 63 G HA2 -0.036 3.927 3.960 0.005 0.000 0.260 63 G HA3 -0.036 3.927 3.960 0.005 0.000 0.260 63 G C 0.714 175.481 174.900 -0.223 0.000 0.976 63 G CA 0.214 45.229 45.100 -0.143 0.000 0.655 63 G HN 1.201 nan 8.290 nan 0.000 0.533 64 G N -1.163 107.544 108.800 -0.156 0.000 2.566 64 G HA2 0.686 4.649 3.960 0.005 0.000 0.138 64 G HA3 0.686 4.649 3.960 0.005 0.000 0.138 64 G C -0.682 174.202 174.900 -0.027 0.000 1.133 64 G CA 0.072 45.048 45.100 -0.207 0.000 1.037 64 G HN 1.664 nan 8.290 nan 0.000 0.491 65 F N -1.203 118.669 119.950 -0.129 0.000 2.645 65 F HA 0.898 5.428 4.527 0.005 0.000 0.310 65 F C -0.655 175.105 175.800 -0.067 0.000 1.102 65 F CA -1.390 56.549 58.000 -0.101 0.000 0.952 65 F CB 1.870 40.791 39.000 -0.132 0.000 1.326 65 F HN 0.522 nan 8.300 nan 0.000 0.456 66 R N 1.708 122.307 120.500 0.164 0.000 2.387 66 R HA 0.745 5.088 4.340 0.005 0.000 0.314 66 R C -1.932 174.476 176.300 0.180 0.000 0.958 66 R CA -0.819 55.342 56.100 0.101 0.000 0.846 66 R CB 2.090 32.430 30.300 0.066 0.000 1.147 66 R HN 0.730 nan 8.270 nan 0.000 0.447 67 V N 4.826 124.859 119.914 0.199 0.000 2.357 67 V HA 0.181 4.303 4.120 0.005 0.000 0.284 67 V C 0.114 176.339 176.094 0.218 0.000 1.018 67 V CA -0.814 61.641 62.300 0.258 0.000 0.841 67 V CB 1.238 33.298 31.823 0.396 0.000 0.991 67 V HN 0.989 nan 8.190 nan 0.000 0.437 68 N N 4.225 123.048 118.700 0.205 0.000 2.705 68 N HA -0.242 4.501 4.740 0.005 0.000 0.255 68 N C 1.204 176.772 175.510 0.097 0.000 1.008 68 N CA 0.641 53.778 53.050 0.144 0.000 0.742 68 N CB -0.736 37.843 38.487 0.153 0.000 0.906 68 N HN 1.368 nan 8.380 nan 0.000 0.541 69 G N -0.984 107.866 108.800 0.083 0.000 2.245 69 G HA2 -0.394 3.568 3.960 0.005 0.000 0.264 69 G HA3 -0.394 3.568 3.960 0.005 0.000 0.264 69 G C 0.141 175.069 174.900 0.046 0.000 0.985 69 G CA 0.912 46.045 45.100 0.055 0.000 0.625 69 G HN 0.471 nan 8.290 nan 0.000 0.536 70 K N 1.054 121.491 120.400 0.062 0.000 2.211 70 K HA 0.462 4.785 4.320 0.005 0.000 0.275 70 K C 0.068 176.680 176.600 0.020 0.000 1.024 70 K CA -0.453 55.857 56.287 0.039 0.000 0.887 70 K CB 1.299 33.824 32.500 0.042 0.000 1.084 70 K HN 0.312 nan 8.250 nan 0.000 0.463 71 E N 2.873 123.060 120.200 -0.021 0.000 2.259 71 E HA 0.132 4.484 4.350 0.005 0.000 0.281 71 E C -1.135 175.380 176.600 -0.142 0.000 1.037 71 E CA -0.502 55.852 56.400 -0.077 0.000 0.854 71 E CB 0.894 30.553 29.700 -0.067 0.000 1.051 71 E HN 0.186 nan 8.360 nan 0.000 0.409 72 V N 6.330 126.058 119.914 -0.310 0.000 2.357 72 V HA 0.202 4.325 4.120 0.005 0.000 0.284 72 V C 0.105 175.868 176.094 -0.550 0.000 1.018 72 V CA -0.894 61.128 62.300 -0.463 0.000 0.841 72 V CB 1.396 32.733 31.823 -0.810 0.000 0.991 72 V HN 0.596 nan 8.190 nan 0.000 0.437 73 K N 3.218 123.418 120.400 -0.334 0.000 2.350 73 K HA 0.400 4.723 4.320 0.005 0.000 0.279 73 K C 0.349 176.638 176.600 -0.519 0.000 1.027 73 K CA 0.115 56.176 56.287 -0.376 0.000 0.969 73 K CB 1.516 33.912 32.500 -0.173 0.000 0.954 73 K HN 0.854 nan 8.250 nan 0.000 0.474 74 S N 2.201 117.480 115.700 -0.701 0.000 2.566 74 S HA 0.797 5.270 4.470 0.005 0.000 0.298 74 S C -0.690 173.390 174.600 -0.867 0.000 1.083 74 S CA -0.811 57.050 58.200 -0.566 0.000 0.978 74 S CB 1.008 64.061 63.200 -0.244 0.000 1.073 74 S HN 0.383 nan 8.310 nan 0.000 0.491 75 F N -0.005 119.960 119.950 0.026 0.000 2.629 75 F HA 0.696 5.225 4.527 0.004 0.000 0.316 75 F C 0.683 176.497 175.800 0.023 0.000 1.081 75 F CA -0.922 57.085 58.000 0.012 0.000 0.954 75 F CB 2.499 41.491 39.000 -0.014 0.000 1.337 75 F HN 0.602 nan 8.300 nan 0.000 0.474 76 S N 0.966 116.794 115.700 0.215 0.000 2.526 76 S HA 0.234 4.707 4.470 0.005 0.000 0.220 76 S C -1.188 173.464 174.600 0.086 0.000 1.159 76 S CA -0.185 58.087 58.200 0.119 0.000 1.196 76 S CB -0.337 62.909 63.200 0.077 0.000 1.225 76 S HN 0.531 nan 8.310 nan 0.000 0.432 77 E N 2.568 122.816 120.200 0.080 0.000 2.186 77 E HA 0.442 4.795 4.350 0.005 0.000 0.255 77 E C -1.831 174.776 176.600 0.013 0.000 0.881 77 E CA -2.198 54.207 56.400 0.009 0.000 0.752 77 E CB 1.286 30.940 29.700 -0.078 0.000 1.176 77 E HN 0.144 nan 8.360 nan 0.000 0.421 78 P HA -0.046 nan 4.420 nan 0.000 0.223 78 P C -0.187 177.154 177.300 0.069 0.000 1.151 78 P CA 0.544 63.660 63.100 0.027 0.000 0.787 78 P CB 0.336 32.021 31.700 -0.024 0.000 0.788 79 D N -0.138 120.274 120.400 0.021 0.000 2.396 79 D HA 0.357 5.000 4.640 0.005 0.000 0.225 79 D C 1.211 177.477 176.300 -0.058 0.000 1.121 79 D CA -0.518 53.504 54.000 0.036 0.000 0.853 79 D CB 1.057 41.849 40.800 -0.014 0.000 1.043 79 D HN -0.116 nan 8.370 nan 0.000 0.500 80 A N 3.032 125.807 122.820 -0.074 0.000 1.978 80 A HA -0.174 4.149 4.320 0.005 0.000 0.220 80 A C 2.096 179.430 177.584 -0.417 0.000 1.170 80 A CA 1.823 53.614 52.037 -0.409 0.000 0.636 80 A CB -0.639 17.746 19.000 -1.025 0.000 0.810 80 A HN 0.628 nan 8.150 nan 0.000 0.448 81 S N -0.435 115.116 115.700 -0.247 0.000 2.493 81 S HA -0.119 4.354 4.470 0.005 0.000 0.243 81 S C 1.384 175.849 174.600 -0.226 0.000 0.991 81 S CA 1.524 59.607 58.200 -0.194 0.000 0.957 81 S CB -0.318 62.828 63.200 -0.090 0.000 0.756 81 S HN 0.613 nan 8.310 nan 0.000 0.521 82 K N 0.307 120.550 120.400 -0.262 0.000 2.387 82 K HA 0.350 4.673 4.320 0.005 0.000 0.198 82 K C -0.342 175.995 176.600 -0.438 0.000 1.022 82 K CA -0.224 55.900 56.287 -0.272 0.000 1.128 82 K CB 0.092 32.479 32.500 -0.189 0.000 0.853 82 K HN 0.396 nan 8.250 nan 0.000 0.523 83 L N 2.682 123.500 121.223 -0.675 0.000 2.397 83 L HA 0.128 4.471 4.340 0.005 0.000 0.271 83 L C -1.782 174.504 176.870 -0.974 0.000 1.148 83 L CA -1.737 52.418 54.840 -1.141 0.000 0.825 83 L CB 0.357 41.246 42.059 -1.950 0.000 1.117 83 L HN -0.098 nan 8.230 nan 0.000 0.456 84 P HA -0.015 nan 4.420 nan 0.000 0.228 84 P C 0.421 177.700 177.300 -0.035 0.000 1.748 84 P CA 0.150 63.011 63.100 -0.398 0.000 0.909 84 P CB -0.313 31.169 31.700 -0.363 0.000 1.882 85 W N 0.400 121.626 121.300 -0.123 0.000 2.388 85 W HA -0.051 4.612 4.660 0.005 0.000 0.294 85 W C 2.314 178.811 176.519 -0.037 0.000 1.212 85 W CA -0.054 57.255 57.345 -0.059 0.000 1.271 85 W CB -0.284 29.164 29.460 -0.021 0.000 1.126 85 W HN 0.119 nan 8.180 nan 0.000 0.535 86 K N 0.794 121.305 120.400 0.184 0.000 2.002 86 K HA -0.205 4.117 4.320 0.005 0.000 0.209 86 K C 1.456 178.105 176.600 0.081 0.000 1.048 86 K CA 1.976 58.324 56.287 0.101 0.000 0.930 86 K CB -0.333 32.198 32.500 0.052 0.000 0.714 86 K HN -0.048 nan 8.250 nan 0.000 0.438 87 D N 0.687 121.128 120.400 0.067 0.000 2.182 87 D HA -0.150 4.493 4.640 0.005 0.000 0.201 87 D C 1.753 178.103 176.300 0.083 0.000 0.986 87 D CA 1.005 55.041 54.000 0.059 0.000 0.847 87 D CB 0.020 40.844 40.800 0.040 0.000 0.942 87 D HN 0.249 nan 8.370 nan 0.000 0.467 88 L N -0.606 120.695 121.223 0.129 0.000 2.509 88 L HA 0.069 4.412 4.340 0.005 0.000 0.222 88 L C -0.088 176.825 176.870 0.071 0.000 1.123 88 L CA 0.073 54.990 54.840 0.129 0.000 0.856 88 L CB -0.220 41.971 42.059 0.220 0.000 0.985 88 L HN -0.031 nan 8.230 nan 0.000 0.456 89 N N -0.259 118.479 118.700 0.064 0.000 2.815 89 N HA -0.147 4.596 4.740 0.005 0.000 0.248 89 N C -0.439 175.061 175.510 -0.017 0.000 1.110 89 N CA 0.092 53.157 53.050 0.024 0.000 0.699 89 N CB -0.908 37.585 38.487 0.010 0.000 1.040 89 N HN 0.022 nan 8.380 nan 0.000 0.555 90 I N 0.915 121.465 120.570 -0.035 0.000 2.662 90 I HA -0.062 4.111 4.170 0.005 0.000 0.285 90 I C 1.474 177.513 176.117 -0.130 0.000 1.161 90 I CA 0.519 61.721 61.300 -0.164 0.000 1.415 90 I CB 0.291 38.044 38.000 -0.412 0.000 1.385 90 I HN 0.223 nan 8.210 nan 0.000 0.552 91 D N 5.470 125.792 120.400 -0.129 0.000 2.144 91 D HA 0.030 4.673 4.640 0.005 0.000 0.207 91 D C 0.332 176.560 176.300 -0.121 0.000 0.970 91 D CA 1.333 55.275 54.000 -0.097 0.000 0.853 91 D CB 0.559 41.312 40.800 -0.078 0.000 1.007 91 D HN 0.277 nan 8.370 nan 0.000 0.469 92 V N 1.501 121.316 119.914 -0.165 0.000 2.638 92 V HA 0.268 4.391 4.120 0.005 0.000 0.306 92 V C -0.079 175.853 176.094 -0.270 0.000 1.052 92 V CA -0.892 61.304 62.300 -0.174 0.000 0.885 92 V CB 2.701 34.455 31.823 -0.115 0.000 0.999 92 V HN -0.233 nan 8.190 nan 0.000 0.424 93 V N 5.497 125.221 119.914 -0.318 0.000 2.406 93 V HA 0.318 4.441 4.120 0.005 0.000 0.272 93 V C 0.200 176.146 176.094 -0.246 0.000 1.043 93 V CA -0.371 61.680 62.300 -0.416 0.000 0.915 93 V CB 1.495 32.911 31.823 -0.678 0.000 0.988 93 V HN 0.650 nan 8.190 nan 0.000 0.466 94 L N 4.529 125.654 121.223 -0.164 0.000 2.363 94 L HA 0.287 4.630 4.340 0.005 0.000 0.286 94 L C 0.488 177.346 176.870 -0.019 0.000 1.106 94 L CA -0.250 54.560 54.840 -0.050 0.000 0.859 94 L CB 0.714 42.782 42.059 0.015 0.000 1.223 94 L HN 0.673 nan 8.230 nan 0.000 0.446 95 E N 3.029 123.224 120.200 -0.008 0.000 2.003 95 E HA 0.105 4.458 4.350 0.005 0.000 0.279 95 E C -0.431 176.268 176.600 0.164 0.000 1.132 95 E CA -0.230 56.210 56.400 0.067 0.000 0.888 95 E CB 0.348 30.104 29.700 0.094 0.000 1.056 95 E HN 0.515 nan 8.360 nan 0.000 0.399 96 C N 3.406 122.826 119.300 0.200 0.000 2.969 96 C HA 0.179 4.642 4.460 0.005 0.000 0.260 96 C C 1.489 176.625 174.990 0.244 0.000 1.618 96 C CA 0.176 59.321 59.018 0.212 0.000 1.774 96 C CB -1.148 26.713 27.740 0.202 0.000 3.063 96 C HN 0.811 nan 8.230 nan 0.000 0.506 97 T N -2.884 111.858 114.554 0.314 0.000 3.057 97 T HA 0.297 4.650 4.350 0.005 0.000 0.254 97 T C 1.792 176.711 174.700 0.364 0.000 1.094 97 T CA 1.204 63.541 62.100 0.394 0.000 1.088 97 T CB -0.033 69.162 68.868 0.544 0.000 0.934 97 T HN 0.995 nan 8.240 nan 0.000 0.497 98 G N 0.846 109.780 108.800 0.223 0.000 2.168 98 G HA2 -0.259 3.704 3.960 0.005 0.000 0.263 98 G HA3 -0.259 3.704 3.960 0.005 0.000 0.263 98 G C 0.315 175.101 174.900 -0.190 0.000 0.977 98 G CA 0.345 45.442 45.100 -0.004 0.000 0.659 98 G HN 0.574 nan 8.290 nan 0.000 0.533 99 F N -1.145 118.896 119.950 0.152 0.000 2.706 99 F HA 0.472 5.002 4.527 0.005 0.000 0.313 99 F C 0.919 176.622 175.800 -0.162 0.000 1.096 99 F CA -0.359 57.639 58.000 -0.004 0.000 1.219 99 F CB 0.677 39.639 39.000 -0.063 0.000 1.051 99 F HN 0.182 nan 8.300 nan 0.000 0.568 100 Y N -0.419 120.017 120.300 0.226 0.000 2.666 100 Y HA 0.134 4.686 4.550 0.004 0.000 0.264 100 Y C 1.028 177.013 175.900 0.142 0.000 1.054 100 Y CA -0.758 57.455 58.100 0.188 0.000 1.121 100 Y CB 0.175 38.776 38.460 0.236 0.000 1.190 100 Y HN -0.094 nan 8.280 nan 0.000 0.587 101 T N -2.286 112.378 114.554 0.183 0.000 4.058 101 T HA 0.339 4.691 4.350 0.005 0.000 0.252 101 T C -0.517 174.245 174.700 0.104 0.000 1.264 101 T CA -0.084 62.094 62.100 0.130 0.000 1.094 101 T CB -0.397 68.510 68.868 0.065 0.000 1.316 101 T HN 0.376 nan 8.240 nan 0.000 0.872 102 D N -0.408 120.072 120.400 0.132 0.000 2.747 102 D HA 0.180 4.822 4.640 0.005 0.000 0.218 102 D C 0.665 177.040 176.300 0.125 0.000 1.230 102 D CA -0.779 53.284 54.000 0.104 0.000 0.774 102 D CB 1.420 42.269 40.800 0.081 0.000 1.667 102 D HN 0.035 nan 8.370 nan 0.000 0.499 103 K N 1.877 122.338 120.400 0.101 0.000 2.020 103 K HA -0.206 4.117 4.320 0.005 0.000 0.212 103 K C 0.720 177.387 176.600 0.111 0.000 1.050 103 K CA 1.935 58.283 56.287 0.103 0.000 0.929 103 K CB -0.033 32.514 32.500 0.079 0.000 0.714 103 K HN 0.473 nan 8.250 nan 0.000 0.443 104 D N 0.604 121.060 120.400 0.093 0.000 2.092 104 D HA -0.160 4.483 4.640 0.005 0.000 0.193 104 D C 1.877 178.248 176.300 0.118 0.000 0.994 104 D CA 1.364 55.417 54.000 0.089 0.000 0.828 104 D CB -0.086 40.754 40.800 0.065 0.000 0.963 104 D HN 0.273 nan 8.370 nan 0.000 0.450 105 K N 0.469 120.955 120.400 0.143 0.000 2.009 105 K HA -0.072 4.251 4.320 0.005 0.000 0.210 105 K C 2.149 178.963 176.600 0.358 0.000 1.049 105 K CA 1.228 57.647 56.287 0.221 0.000 0.929 105 K CB -0.189 32.413 32.500 0.171 0.000 0.714 105 K HN 0.036 nan 8.250 nan 0.000 0.440 106 A N 1.141 124.159 122.820 0.329 0.000 2.024 106 A HA -0.260 4.062 4.320 0.005 0.000 0.220 106 A C 2.035 179.759 177.584 0.234 0.000 1.164 106 A CA 1.632 53.860 52.037 0.317 0.000 0.643 106 A CB -0.501 18.660 19.000 0.268 0.000 0.806 106 A HN 0.294 nan 8.150 nan 0.000 0.451 107 Q N -0.144 119.759 119.800 0.172 0.000 2.308 107 Q HA -0.106 4.237 4.340 0.005 0.000 0.209 107 Q C 1.931 177.990 176.000 0.098 0.000 0.985 107 Q CA 1.633 57.513 55.803 0.127 0.000 0.881 107 Q CB -0.644 28.152 28.738 0.098 0.000 0.917 107 Q HN 0.635 nan 8.270 nan 0.000 0.443 108 A N -0.196 122.662 122.820 0.063 0.000 1.958 108 A HA -0.266 4.056 4.320 0.005 0.000 0.221 108 A C 1.725 179.257 177.584 -0.087 0.000 1.178 108 A CA 1.859 53.870 52.037 -0.043 0.000 0.642 108 A CB -0.896 18.055 19.000 -0.081 0.000 0.816 108 A HN 0.572 nan 8.150 nan 0.000 0.453 109 H N -0.704 118.416 119.070 0.083 0.000 2.428 109 H HA -0.027 4.531 4.556 0.005 0.000 0.296 109 H C 2.093 177.554 175.328 0.222 0.000 1.062 109 H CA 1.425 57.608 56.048 0.225 0.000 1.350 109 H CB -0.133 29.762 29.762 0.221 0.000 1.403 109 H HN 0.399 nan 8.280 nan 0.000 0.533 110 I N 1.000 121.712 120.570 0.237 0.000 2.252 110 I HA -0.164 4.009 4.170 0.005 0.000 0.245 110 I C 2.068 178.253 176.117 0.114 0.000 1.102 110 I CA 0.961 62.354 61.300 0.154 0.000 1.385 110 I CB -0.950 37.116 38.000 0.109 0.000 1.064 110 I HN 0.201 nan 8.210 nan 0.000 0.414 111 E N 1.161 121.409 120.200 0.080 0.000 2.110 111 E HA -0.133 4.220 4.350 0.005 0.000 0.193 111 E C 2.252 178.865 176.600 0.022 0.000 0.988 111 E CA 1.337 57.761 56.400 0.039 0.000 0.804 111 E CB -0.137 29.571 29.700 0.014 0.000 0.745 111 E HN 0.479 nan 8.360 nan 0.000 0.458 112 A N -0.233 122.599 122.820 0.021 0.000 2.119 112 A HA 0.140 4.463 4.320 0.005 0.000 0.217 112 A C 1.797 179.430 177.584 0.081 0.000 1.153 112 A CA 1.223 53.232 52.037 -0.046 0.000 0.692 112 A CB -0.127 18.725 19.000 -0.246 0.000 0.799 112 A HN 0.380 nan 8.150 nan 0.000 0.458 113 G N -2.853 106.055 108.800 0.179 0.000 2.227 113 G HA2 0.232 4.195 3.960 0.005 0.000 0.168 113 G HA3 0.232 4.195 3.960 0.005 0.000 0.168 113 G C 0.334 175.350 174.900 0.195 0.000 1.006 113 G CA 0.021 45.225 45.100 0.173 0.000 0.684 113 G HN 1.386 nan 8.290 nan 0.000 0.489 114 A N 0.475 123.451 122.820 0.259 0.000 2.425 114 A HA 0.659 4.982 4.320 0.005 0.000 0.249 114 A C 1.306 178.920 177.584 0.050 0.000 1.084 114 A CA 1.007 53.091 52.037 0.078 0.000 0.781 114 A CB 0.375 19.362 19.000 -0.022 0.000 1.019 114 A HN 0.331 nan 8.150 nan 0.000 0.490 115 K N 0.552 120.951 120.400 -0.003 0.000 2.103 115 K HA -0.033 4.290 4.320 0.005 0.000 0.204 115 K C 0.141 176.743 176.600 0.004 0.000 1.052 115 K CA 1.247 57.535 56.287 0.003 0.000 0.945 115 K CB -0.031 32.461 32.500 -0.014 0.000 0.722 115 K HN 0.678 nan 8.250 nan 0.000 0.443 116 K N -0.063 120.325 120.400 -0.020 0.000 2.533 116 K HA 0.427 4.750 4.320 0.005 0.000 0.272 116 K C -1.547 175.029 176.600 -0.039 0.000 0.985 116 K CA -0.758 55.521 56.287 -0.013 0.000 0.876 116 K CB 3.027 35.516 32.500 -0.018 0.000 1.452 116 K HN -0.290 nan 8.250 nan 0.000 0.439 117 V N 2.100 122.008 119.914 -0.010 0.000 2.638 117 V HA 0.413 4.536 4.120 0.005 0.000 0.306 117 V C -1.465 174.630 176.094 0.003 0.000 1.052 117 V CA -0.887 61.395 62.300 -0.030 0.000 0.885 117 V CB 1.735 33.580 31.823 0.036 0.000 0.999 117 V HN 0.555 nan 8.190 nan 0.000 0.424 118 L N 6.475 127.690 121.223 -0.013 0.000 2.349 118 L HA 0.685 5.028 4.340 0.005 0.000 0.278 118 L C -0.648 176.256 176.870 0.056 0.000 0.996 118 L CA 0.022 54.881 54.840 0.031 0.000 0.825 118 L CB 1.351 43.423 42.059 0.020 0.000 1.243 118 L HN 0.564 nan 8.230 nan 0.000 0.412 119 I N 3.744 124.374 120.570 0.100 0.000 2.365 119 I HA 0.248 4.421 4.170 0.005 0.000 0.291 119 I C 0.921 177.148 176.117 0.185 0.000 1.004 119 I CA -0.332 61.050 61.300 0.138 0.000 1.311 119 I CB 1.729 39.818 38.000 0.148 0.000 1.401 119 I HN 0.810 nan 8.210 nan 0.000 0.491 120 S N 4.718 120.546 115.700 0.214 0.000 2.967 120 S HA 0.549 5.022 4.470 0.005 0.000 0.254 120 S C 0.149 174.885 174.600 0.226 0.000 1.089 120 S CA -0.217 58.184 58.200 0.334 0.000 1.183 120 S CB -0.439 62.946 63.200 0.308 0.000 0.848 120 S HN 0.768 nan 8.310 nan 0.000 0.477 121 A N 0.643 123.572 122.820 0.182 0.000 2.566 121 A HA 0.753 5.075 4.320 0.005 0.000 0.290 121 A C -3.329 174.311 177.584 0.092 0.000 1.071 121 A CA -1.625 50.452 52.037 0.066 0.000 0.658 121 A CB 0.117 19.135 19.000 0.030 0.000 1.285 121 A HN 0.273 nan 8.150 nan 0.000 0.427 122 P HA 0.443 nan 4.420 nan 0.000 0.269 122 P C -0.559 176.775 177.300 0.058 0.000 1.209 122 P CA 0.420 63.554 63.100 0.056 0.000 0.776 122 P CB 0.929 32.647 31.700 0.031 0.000 0.876 123 A N 1.352 124.210 122.820 0.064 0.000 2.455 123 A HA 0.641 4.964 4.320 0.005 0.000 0.300 123 A C 0.040 177.658 177.584 0.056 0.000 1.040 123 A CA -0.437 51.641 52.037 0.068 0.000 0.697 123 A CB 0.744 19.799 19.000 0.092 0.000 1.265 123 A HN 0.539 nan 8.150 nan 0.000 0.407 124 T N -0.216 114.368 114.554 0.050 0.000 2.766 124 T HA 0.693 5.046 4.350 0.005 0.000 0.295 124 T C 0.771 175.501 174.700 0.050 0.000 1.024 124 T CA 0.452 62.578 62.100 0.043 0.000 1.018 124 T CB 0.972 69.860 68.868 0.034 0.000 1.002 124 T HN 2.681 nan 8.240 nan 0.000 0.532 125 G N 0.502 109.328 108.800 0.043 0.000 2.603 125 G HA2 -0.016 3.946 3.960 0.005 0.000 0.686 125 G HA3 -0.016 3.946 3.960 0.005 0.000 0.686 125 G C -0.789 174.137 174.900 0.043 0.000 1.286 125 G CA -0.334 44.793 45.100 0.045 0.000 0.871 125 G HN 1.028 nan 8.290 nan 0.000 0.568 126 D N 0.471 120.896 120.400 0.042 0.000 2.498 126 D HA 0.469 5.112 4.640 0.005 0.000 0.229 126 D C 0.393 176.719 176.300 0.044 0.000 1.188 126 D CA 0.329 54.352 54.000 0.038 0.000 1.028 126 D CB -0.618 40.202 40.800 0.034 0.000 1.087 126 D HN 0.989 nan 8.370 nan 0.000 0.510 127 L N -0.421 120.830 121.223 0.046 0.000 2.568 127 L HA 0.628 4.971 4.340 0.005 0.000 0.257 127 L C -0.763 176.137 176.870 0.050 0.000 1.024 127 L CA -1.183 53.688 54.840 0.052 0.000 0.854 127 L CB 0.975 43.072 42.059 0.064 0.000 1.460 127 L HN -0.226 nan 8.230 nan 0.000 0.409 128 K N -0.014 120.419 120.400 0.055 0.000 2.172 128 K HA 0.717 5.039 4.320 0.005 0.000 0.276 128 K C -0.796 175.843 176.600 0.064 0.000 1.013 128 K CA -0.535 55.784 56.287 0.054 0.000 0.913 128 K CB 1.461 33.995 32.500 0.056 0.000 1.055 128 K HN 0.719 nan 8.250 nan 0.000 0.461 129 T N 3.592 118.180 114.554 0.058 0.000 2.758 129 T HA 0.407 4.760 4.350 0.005 0.000 0.285 129 T C -0.367 174.373 174.700 0.067 0.000 0.981 129 T CA -0.602 61.538 62.100 0.068 0.000 0.965 129 T CB 0.402 69.305 68.868 0.058 0.000 0.927 129 T HN 0.252 nan 8.240 nan 0.000 0.448 130 I N 4.003 124.625 120.570 0.086 0.000 2.418 130 I HA 0.351 4.524 4.170 0.005 0.000 0.287 130 I C -0.272 175.903 176.117 0.097 0.000 1.008 130 I CA -0.969 60.384 61.300 0.089 0.000 1.104 130 I CB 1.649 39.720 38.000 0.118 0.000 1.264 130 I HN 0.313 nan 8.210 nan 0.000 0.438 131 V N 6.951 126.910 119.914 0.075 0.000 2.350 131 V HA 0.264 4.387 4.120 0.005 0.000 0.276 131 V C 0.068 176.217 176.094 0.092 0.000 1.028 131 V CA -0.715 61.632 62.300 0.078 0.000 0.860 131 V CB 1.265 33.109 31.823 0.036 0.000 0.990 131 V HN 0.489 nan 8.190 nan 0.000 0.453 132 F N 6.086 126.019 119.950 -0.029 0.000 2.608 132 F HA 0.134 4.663 4.527 0.004 0.000 0.380 132 F C 1.424 177.220 175.800 -0.008 0.000 1.083 132 F CA 0.882 58.830 58.000 -0.087 0.000 1.266 132 F CB 0.158 39.032 39.000 -0.209 0.000 1.076 132 F HN 0.737 nan 8.300 nan 0.000 0.574 133 N N 2.369 120.807 118.700 -0.437 0.000 2.909 133 N HA -0.208 4.535 4.740 0.005 0.000 0.242 133 N C 0.590 176.051 175.510 -0.081 0.000 0.975 133 N CA 1.474 54.419 53.050 -0.176 0.000 0.921 133 N CB -1.123 37.340 38.487 -0.041 0.000 1.112 133 N HN 0.735 nan 8.380 nan 0.000 0.581 134 T N -0.949 113.559 114.554 -0.077 0.000 3.098 134 T HA 0.101 4.454 4.350 0.005 0.000 0.246 134 T C 1.135 175.757 174.700 -0.130 0.000 0.983 134 T CA 0.867 62.907 62.100 -0.101 0.000 1.094 134 T CB 0.244 69.060 68.868 -0.087 0.000 1.035 134 T HN 0.433 nan 8.240 nan 0.000 0.456 135 N N 1.120 119.747 118.700 -0.122 0.000 2.217 135 N HA -0.026 4.717 4.740 0.005 0.000 0.239 135 N C 0.972 176.379 175.510 -0.170 0.000 1.330 135 N CA -0.133 52.831 53.050 -0.145 0.000 0.838 135 N CB -0.703 37.741 38.487 -0.071 0.000 1.287 135 N HN 0.531 nan 8.380 nan 0.000 0.498 136 H N 0.089 118.995 119.070 -0.273 0.000 2.518 136 H HA 0.029 4.588 4.556 0.004 0.000 0.289 136 H C 0.498 175.694 175.328 -0.219 0.000 1.051 136 H CA 0.798 56.671 56.048 -0.291 0.000 1.280 136 H CB -0.003 29.404 29.762 -0.591 0.000 1.380 136 H HN 0.328 nan 8.280 nan 0.000 0.566 137 Q N 0.400 119.833 119.800 -0.611 0.000 2.472 137 Q HA -0.057 4.286 4.340 0.005 0.000 0.208 137 Q C 1.336 177.290 176.000 -0.075 0.000 0.958 137 Q CA 0.476 56.105 55.803 -0.291 0.000 0.932 137 Q CB 0.234 28.754 28.738 -0.363 0.000 1.007 137 Q HN 0.421 nan 8.270 nan 0.000 0.508 138 E N 0.330 120.490 120.200 -0.068 0.000 2.418 138 E HA -0.013 4.340 4.350 0.005 0.000 0.197 138 E C -0.272 176.357 176.600 0.048 0.000 1.026 138 E CA 0.265 56.658 56.400 -0.010 0.000 0.862 138 E CB 0.232 29.923 29.700 -0.015 0.000 0.799 138 E HN 0.241 nan 8.360 nan 0.000 0.518 139 L N 0.962 122.253 121.223 0.113 0.000 2.349 139 L HA 0.155 4.498 4.340 0.005 0.000 0.275 139 L C 0.522 177.470 176.870 0.130 0.000 1.115 139 L CA -0.191 54.743 54.840 0.155 0.000 0.820 139 L CB 1.010 43.230 42.059 0.270 0.000 1.135 139 L HN 0.065 nan 8.230 nan 0.000 0.445 140 D N -0.255 120.186 120.400 0.069 0.000 2.469 140 D HA 0.173 4.816 4.640 0.005 0.000 0.213 140 D C 1.156 177.457 176.300 0.001 0.000 1.135 140 D CA 0.449 54.468 54.000 0.032 0.000 0.834 140 D CB 0.940 41.753 40.800 0.022 0.000 1.009 140 D HN 0.668 nan 8.370 nan 0.000 0.507 141 G N 0.393 109.197 108.800 0.006 0.000 2.213 141 G HA2 -0.335 3.628 3.960 0.005 0.000 0.236 141 G HA3 -0.335 3.628 3.960 0.005 0.000 0.236 141 G C 1.170 176.069 174.900 -0.002 0.000 0.991 141 G CA 0.551 45.641 45.100 -0.016 0.000 0.629 141 G HN 0.747 nan 8.290 nan 0.000 0.517 142 S N -0.049 115.656 115.700 0.009 0.000 2.575 142 S HA 0.410 4.883 4.470 0.005 0.000 0.215 142 S C 0.498 175.111 174.600 0.021 0.000 0.966 142 S CA 0.724 58.931 58.200 0.012 0.000 0.911 142 S CB 0.427 63.635 63.200 0.013 0.000 0.780 142 S HN 0.470 nan 8.310 nan 0.000 0.514 143 E N 2.194 122.411 120.200 0.029 0.000 2.354 143 E HA 0.307 4.659 4.350 0.005 0.000 0.269 143 E C 1.172 177.793 176.600 0.035 0.000 1.036 143 E CA 0.403 56.826 56.400 0.038 0.000 0.876 143 E CB 1.047 30.777 29.700 0.050 0.000 1.009 143 E HN 0.441 nan 8.360 nan 0.000 0.416 144 T N -1.781 112.797 114.554 0.040 0.000 3.023 144 T HA 0.196 4.549 4.350 0.005 0.000 0.249 144 T C 0.501 175.231 174.700 0.051 0.000 1.050 144 T CA -0.185 61.940 62.100 0.041 0.000 1.088 144 T CB 0.330 69.225 68.868 0.045 0.000 0.946 144 T HN 0.148 nan 8.240 nan 0.000 0.480 145 V N 1.855 121.805 119.914 0.059 0.000 2.577 145 V HA 0.708 4.831 4.120 0.005 0.000 0.303 145 V C -0.888 175.249 176.094 0.071 0.000 1.042 145 V CA -0.896 61.447 62.300 0.071 0.000 0.872 145 V CB 2.040 33.916 31.823 0.089 0.000 0.998 145 V HN 0.224 nan 8.190 nan 0.000 0.423 146 V N 2.634 122.592 119.914 0.073 0.000 2.876 146 V HA 0.669 4.792 4.120 0.005 0.000 0.312 146 V C -0.121 176.028 176.094 0.092 0.000 1.085 146 V CA -0.532 61.816 62.300 0.080 0.000 0.945 146 V CB 2.410 34.282 31.823 0.082 0.000 1.017 146 V HN 0.891 nan 8.190 nan 0.000 0.428 147 S N 1.818 117.577 115.700 0.097 0.000 2.509 147 S HA 0.584 5.056 4.470 0.005 0.000 0.297 147 S C 0.951 175.628 174.600 0.128 0.000 1.118 147 S CA 0.183 58.453 58.200 0.116 0.000 1.074 147 S CB 1.564 64.830 63.200 0.109 0.000 1.038 147 S HN 1.151 nan 8.310 nan 0.000 0.498 148 G N 2.194 111.094 108.800 0.167 0.000 3.181 148 G HA2 0.502 4.465 3.960 0.005 0.000 0.219 148 G HA3 0.502 4.465 3.960 0.005 0.000 0.219 148 G C 0.787 175.852 174.900 0.274 0.000 1.182 148 G CA 0.359 45.561 45.100 0.170 0.000 0.791 148 G HN 1.656 nan 8.290 nan 0.000 0.537 149 A N -0.531 122.426 122.820 0.228 0.000 6.366 149 A HA 0.094 4.417 4.320 0.005 0.000 0.248 149 A C 0.839 178.570 177.584 0.245 0.000 2.181 149 A CA 0.685 52.844 52.037 0.203 0.000 0.702 149 A CB -1.597 17.503 19.000 0.168 0.000 1.003 149 A HN 1.964 nan 8.150 nan 0.000 0.367 150 S N -1.403 114.369 115.700 0.121 0.000 2.722 150 S HA 0.520 4.992 4.470 0.005 0.000 0.292 150 S C 1.557 176.161 174.600 0.006 0.000 1.135 150 S CA 0.269 58.432 58.200 -0.062 0.000 1.003 150 S CB 0.885 64.060 63.200 -0.042 0.000 1.067 150 S HN 2.432 nan 8.310 nan 0.000 0.546 151 C N 0.204 119.418 119.300 -0.142 0.000 2.413 151 C HA -0.056 4.407 4.460 0.005 0.000 0.276 151 C C 2.537 177.534 174.990 0.012 0.000 1.236 151 C CA 1.437 60.551 59.018 0.160 0.000 1.735 151 C CB -2.356 25.555 27.740 0.285 0.000 2.031 151 C HN 0.905 nan 8.230 nan 0.000 0.474 152 T N 1.401 115.961 114.554 0.010 0.000 2.746 152 T HA -0.128 4.225 4.350 0.005 0.000 0.267 152 T C 1.859 176.439 174.700 -0.199 0.000 1.039 152 T CA 2.422 64.402 62.100 -0.200 0.000 1.142 152 T CB -0.777 68.127 68.868 0.059 0.000 0.866 152 T HN 0.735 nan 8.240 nan 0.000 0.444 153 T N 2.565 117.083 114.554 -0.059 0.000 2.720 153 T HA -0.123 4.230 4.350 0.005 0.000 0.268 153 T C 1.969 176.645 174.700 -0.041 0.000 1.037 153 T CA 0.966 63.048 62.100 -0.030 0.000 1.144 153 T CB -0.352 68.532 68.868 0.026 0.000 0.864 153 T HN 0.384 nan 8.240 nan 0.000 0.444 154 N N 1.153 119.853 118.700 0.001 0.000 2.244 154 N HA -0.084 4.658 4.740 0.005 0.000 0.183 154 N C 2.260 177.724 175.510 -0.076 0.000 1.016 154 N CA 1.563 54.623 53.050 0.016 0.000 0.866 154 N CB -0.195 38.376 38.487 0.140 0.000 0.980 154 N HN 0.551 nan 8.380 nan 0.000 0.430 155 S N 0.591 116.138 115.700 -0.257 0.000 2.428 155 S HA -0.057 4.415 4.470 0.005 0.000 0.230 155 S C 1.943 176.445 174.600 -0.165 0.000 1.014 155 S CA 0.389 58.420 58.200 -0.282 0.000 0.957 155 S CB -0.239 62.470 63.200 -0.819 0.000 0.784 155 S HN 0.217 nan 8.310 nan 0.000 0.499 156 L N 1.413 122.532 121.223 -0.172 0.000 2.249 156 L HA 0.478 4.821 4.340 0.005 0.000 0.207 156 L C 2.511 179.311 176.870 -0.115 0.000 1.090 156 L CA 1.193 55.969 54.840 -0.107 0.000 0.802 156 L CB -0.969 41.038 42.059 -0.087 0.000 0.947 156 L HN 0.278 nan 8.230 nan 0.000 0.453 157 A N 0.810 123.553 122.820 -0.127 0.000 1.858 157 A HA -0.054 4.269 4.320 0.005 0.000 0.216 157 A C -0.089 177.368 177.584 -0.213 0.000 1.190 157 A CA 1.898 53.858 52.037 -0.129 0.000 0.617 157 A CB -2.066 16.880 19.000 -0.090 0.000 0.827 157 A HN 0.469 nan 8.150 nan 0.000 0.443 158 P HA -0.033 nan 4.420 nan 0.000 0.221 158 P C 1.525 178.428 177.300 -0.661 0.000 1.150 158 P CA 0.887 63.601 63.100 -0.643 0.000 0.800 158 P CB -0.106 30.860 31.700 -1.222 0.000 0.787 159 V N 0.569 120.206 119.914 -0.462 0.000 2.283 159 V HA -0.189 3.934 4.120 0.005 0.000 0.243 159 V C 2.585 178.648 176.094 -0.053 0.000 1.039 159 V CA 2.222 64.451 62.300 -0.118 0.000 1.016 159 V CB -1.721 30.160 31.823 0.097 0.000 0.650 159 V HN 0.085 nan 8.190 nan 0.000 0.449 160 A N -0.070 122.710 122.820 -0.066 0.000 1.933 160 A HA -0.285 4.038 4.320 0.005 0.000 0.218 160 A C 2.322 179.886 177.584 -0.033 0.000 1.175 160 A CA 2.331 54.349 52.037 -0.031 0.000 0.628 160 A CB -0.501 18.477 19.000 -0.036 0.000 0.814 160 A HN 0.548 nan 8.150 nan 0.000 0.444 161 K N -0.409 119.946 120.400 -0.076 0.000 2.026 161 K HA -0.080 4.242 4.320 0.005 0.000 0.208 161 K C 1.768 178.347 176.600 -0.035 0.000 1.048 161 K CA 1.585 57.833 56.287 -0.065 0.000 0.929 161 K CB -0.269 32.171 32.500 -0.101 0.000 0.713 161 K HN 0.194 nan 8.250 nan 0.000 0.439 162 V N 1.689 121.583 119.914 -0.034 0.000 2.407 162 V HA -0.239 3.884 4.120 0.005 0.000 0.248 162 V C 2.280 178.438 176.094 0.107 0.000 1.055 162 V CA 1.538 63.851 62.300 0.022 0.000 1.049 162 V CB -0.330 31.523 31.823 0.049 0.000 0.662 162 V HN 0.322 nan 8.190 nan 0.000 0.455 163 L N 0.082 121.378 121.223 0.121 0.000 2.017 163 L HA -0.207 4.136 4.340 0.005 0.000 0.208 163 L C 2.428 179.419 176.870 0.201 0.000 1.073 163 L CA 2.149 57.119 54.840 0.217 0.000 0.745 163 L CB -0.689 41.435 42.059 0.109 0.000 0.894 163 L HN 0.418 nan 8.230 nan 0.000 0.432 164 N N -0.045 118.707 118.700 0.087 0.000 2.062 164 N HA -0.203 4.540 4.740 0.005 0.000 0.191 164 N C 1.526 177.048 175.510 0.021 0.000 1.042 164 N CA 1.635 54.715 53.050 0.052 0.000 0.845 164 N CB -0.083 38.414 38.487 0.016 0.000 1.024 164 N HN 0.140 nan 8.380 nan 0.000 0.424 165 D N -0.038 120.356 120.400 -0.011 0.000 2.116 165 D HA -0.146 4.497 4.640 0.005 0.000 0.193 165 D C 1.023 177.258 176.300 -0.108 0.000 0.998 165 D CA 1.340 55.308 54.000 -0.052 0.000 0.836 165 D CB -0.399 40.365 40.800 -0.059 0.000 0.951 165 D HN 0.430 nan 8.370 nan 0.000 0.449 166 D N -1.868 118.436 120.400 -0.159 0.000 2.301 166 D HA 0.057 4.700 4.640 0.005 0.000 0.206 166 D C 1.172 177.049 176.300 -0.704 0.000 0.979 166 D CA 0.389 54.112 54.000 -0.461 0.000 0.874 166 D CB 0.127 40.563 40.800 -0.606 0.000 0.968 166 D HN 0.220 nan 8.370 nan 0.000 0.510 167 F N -0.607 119.333 119.950 -0.016 0.000 2.789 167 F HA 0.359 4.889 4.527 0.006 0.000 0.320 167 F C 0.929 176.724 175.800 -0.009 0.000 1.079 167 F CA 0.114 58.108 58.000 -0.010 0.000 1.205 167 F CB 0.812 39.809 39.000 -0.005 0.000 1.046 167 F HN -0.124 nan 8.300 nan 0.000 0.586 168 G N 2.462 111.336 108.800 0.123 0.000 3.450 168 G HA2 -0.156 3.807 3.960 0.005 0.000 0.668 168 G HA3 -0.156 3.807 3.960 0.005 0.000 0.668 168 G C -1.067 173.885 174.900 0.087 0.000 0.941 168 G CA -0.781 44.364 45.100 0.076 0.000 0.766 168 G HN 0.207 nan 8.290 nan 0.000 0.451 169 L N 4.395 125.654 121.223 0.059 0.000 2.283 169 L HA 0.583 4.925 4.340 0.005 0.000 0.287 169 L C 1.268 178.155 176.870 0.027 0.000 1.073 169 L CA 0.001 54.867 54.840 0.044 0.000 0.822 169 L CB 1.394 43.473 42.059 0.033 0.000 1.186 169 L HN 0.435 nan 8.230 nan 0.000 0.436 170 V N 4.092 124.021 119.914 0.025 0.000 2.302 170 V HA 0.066 4.189 4.120 0.005 0.000 0.243 170 V C 0.634 176.734 176.094 0.010 0.000 1.036 170 V CA 1.466 63.776 62.300 0.016 0.000 1.020 170 V CB -0.598 31.234 31.823 0.015 0.000 0.657 170 V HN 0.954 nan 8.190 nan 0.000 0.453 171 E N -1.595 118.610 120.200 0.008 0.000 2.403 171 E HA 0.552 4.905 4.350 0.005 0.000 0.280 171 E C -0.719 175.882 176.600 0.002 0.000 1.101 171 E CA -0.336 56.066 56.400 0.004 0.000 0.856 171 E CB 1.510 31.212 29.700 0.002 0.000 1.303 171 E HN 0.234 nan 8.360 nan 0.000 0.441 172 G N 0.525 109.325 108.800 0.000 0.000 2.601 172 G HA2 0.547 4.509 3.960 0.005 0.000 0.291 172 G HA3 0.547 4.509 3.960 0.005 0.000 0.291 172 G C -1.731 173.167 174.900 -0.003 0.000 1.456 172 G CA -0.872 44.227 45.100 -0.001 0.000 0.804 172 G HN 0.381 nan 8.290 nan 0.000 0.499 173 L N 0.804 122.025 121.223 -0.004 0.000 2.354 173 L HA 0.780 5.123 4.340 0.005 0.000 0.264 173 L C -0.218 176.649 176.870 -0.005 0.000 1.008 173 L CA -0.917 53.920 54.840 -0.004 0.000 0.819 173 L CB 2.524 44.580 42.059 -0.005 0.000 1.339 173 L HN 0.595 nan 8.230 nan 0.000 0.420 174 M N 1.485 121.083 119.600 -0.004 0.000 2.457 174 M HA 0.533 5.015 4.480 0.005 0.000 0.300 174 M C -1.689 174.612 176.300 0.001 0.000 1.141 174 M CA -0.111 55.188 55.300 -0.002 0.000 0.901 174 M CB 2.398 34.997 32.600 -0.000 0.000 1.687 174 M HN 0.526 nan 8.290 nan 0.000 0.449 175 T N 2.325 116.880 114.554 0.001 0.000 2.841 175 T HA 0.336 4.689 4.350 0.005 0.000 0.285 175 T C -0.723 173.992 174.700 0.025 0.000 0.991 175 T CA -0.321 61.785 62.100 0.010 0.000 0.966 175 T CB 1.541 70.408 68.868 -0.000 0.000 0.962 175 T HN 0.699 nan 8.240 nan 0.000 0.438 176 T N 3.568 118.162 114.554 0.066 0.000 2.744 176 T HA 0.505 4.858 4.350 0.005 0.000 0.291 176 T C -0.153 174.616 174.700 0.116 0.000 0.957 176 T CA -0.619 61.556 62.100 0.126 0.000 1.002 176 T CB -0.329 68.699 68.868 0.266 0.000 0.919 176 T HN 0.327 nan 8.240 nan 0.000 0.468 177 I N 7.010 127.616 120.570 0.061 0.000 2.308 177 I HA 0.302 4.474 4.170 0.005 0.000 0.293 177 I C 0.513 176.672 176.117 0.070 0.000 1.078 177 I CA -0.240 61.090 61.300 0.050 0.000 1.292 177 I CB 0.174 38.169 38.000 -0.008 0.000 1.423 177 I HN 0.565 nan 8.210 nan 0.000 0.493 178 H N 5.575 124.645 119.070 -0.000 0.000 2.572 178 H HA 0.715 5.274 4.556 0.005 0.000 0.359 178 H C -0.583 174.733 175.328 -0.020 0.000 1.134 178 H CA -0.926 55.107 56.048 -0.025 0.000 1.187 178 H CB 2.019 31.797 29.762 0.026 0.000 1.597 178 H HN 0.618 nan 8.280 nan 0.000 0.524 179 A N 3.780 126.633 122.820 0.055 0.000 2.448 179 A HA 0.193 4.516 4.320 0.005 0.000 0.239 179 A C -0.513 177.209 177.584 0.229 0.000 1.080 179 A CA -0.199 51.866 52.037 0.047 0.000 0.779 179 A CB -0.435 18.461 19.000 -0.173 0.000 1.026 179 A HN 0.656 nan 8.150 nan 0.000 0.499 180 Y N 0.377 120.755 120.300 0.129 0.000 2.379 180 Y HA 0.537 5.089 4.550 0.004 0.000 0.337 180 Y C 0.610 176.566 175.900 0.093 0.000 1.238 180 Y CA -0.253 57.901 58.100 0.090 0.000 1.405 180 Y CB 0.146 38.637 38.460 0.052 0.000 1.310 180 Y HN 0.771 nan 8.280 nan 0.000 0.569 181 T N -1.369 113.325 114.554 0.233 0.000 2.858 181 T HA 0.510 4.863 4.350 0.005 0.000 0.285 181 T C 1.104 175.916 174.700 0.186 0.000 1.052 181 T CA -0.576 61.612 62.100 0.147 0.000 1.009 181 T CB 1.166 70.090 68.868 0.093 0.000 1.241 181 T HN 0.899 nan 8.240 nan 0.000 0.542 182 G N 0.674 109.554 108.800 0.132 0.000 2.485 182 G HA2 -0.181 3.782 3.960 0.005 0.000 0.221 182 G HA3 -0.181 3.782 3.960 0.005 0.000 0.221 182 G C 0.978 175.946 174.900 0.114 0.000 1.115 182 G CA 1.090 46.264 45.100 0.123 0.000 0.751 182 G HN 0.961 nan 8.290 nan 0.000 0.567 183 D N -0.157 120.309 120.400 0.110 0.000 2.324 183 D HA 0.020 4.663 4.640 0.005 0.000 0.235 183 D C 0.709 177.147 176.300 0.229 0.000 1.095 183 D CA -0.003 54.081 54.000 0.140 0.000 0.871 183 D CB -0.169 40.707 40.800 0.126 0.000 0.906 183 D HN 0.305 nan 8.370 nan 0.000 0.522 184 Q N 0.321 120.221 119.800 0.167 0.000 2.256 184 Q HA 0.280 4.623 4.340 0.005 0.000 0.257 184 Q C -0.430 175.638 176.000 0.113 0.000 0.936 184 Q CA -0.866 55.027 55.803 0.150 0.000 0.903 184 Q CB 1.253 30.062 28.738 0.119 0.000 1.263 184 Q HN 0.010 nan 8.270 nan 0.000 0.440 185 N N 0.767 119.533 118.700 0.108 0.000 2.518 185 N HA 0.025 4.768 4.740 0.005 0.000 0.266 185 N C 0.610 176.120 175.510 0.000 0.000 1.196 185 N CA 0.259 53.344 53.050 0.057 0.000 0.947 185 N CB 1.047 39.574 38.487 0.066 0.000 1.098 185 N HN 0.541 nan 8.380 nan 0.000 0.450 186 T N 0.989 115.539 114.554 -0.007 0.000 2.643 186 T HA -0.084 4.269 4.350 0.005 0.000 0.264 186 T C 0.647 175.319 174.700 -0.047 0.000 1.045 186 T CA 1.240 63.317 62.100 -0.038 0.000 1.155 186 T CB 0.053 68.912 68.868 -0.014 0.000 0.863 186 T HN 0.416 nan 8.240 nan 0.000 0.420 187 Q N 1.361 121.147 119.800 -0.023 0.000 2.301 187 Q HA 0.287 4.630 4.340 0.005 0.000 0.267 187 Q C -1.056 174.939 176.000 -0.008 0.000 1.035 187 Q CA -0.673 55.118 55.803 -0.021 0.000 0.856 187 Q CB 1.060 29.790 28.738 -0.013 0.000 1.337 187 Q HN 0.260 nan 8.270 nan 0.000 0.450 188 D N 1.371 121.766 120.400 -0.008 0.000 2.793 188 D HA 0.202 4.845 4.640 0.005 0.000 0.230 188 D C -0.557 175.750 176.300 0.011 0.000 1.139 188 D CA 0.876 54.877 54.000 0.003 0.000 0.838 188 D CB 0.216 41.015 40.800 -0.001 0.000 1.149 188 D HN 0.568 nan 8.370 nan 0.000 0.526 189 A N 3.500 126.335 122.820 0.025 0.000 2.586 189 A HA 0.629 4.952 4.320 0.005 0.000 0.290 189 A C -2.808 174.802 177.584 0.045 0.000 1.086 189 A CA -1.358 50.694 52.037 0.026 0.000 0.665 189 A CB 0.964 19.975 19.000 0.019 0.000 1.279 189 A HN 0.253 nan 8.150 nan 0.000 0.423 190 P HA 0.121 nan 4.420 nan 0.000 0.266 190 P C -0.859 176.486 177.300 0.076 0.000 1.193 190 P CA 0.470 63.601 63.100 0.052 0.000 0.770 190 P CB 0.180 31.897 31.700 0.029 0.000 0.836 191 H N 2.731 121.806 119.070 0.009 0.000 2.469 191 H HA 0.212 4.771 4.556 0.005 0.000 0.342 191 H C 1.184 176.522 175.328 0.017 0.000 1.115 191 H CA -0.617 55.438 56.048 0.012 0.000 1.204 191 H CB 1.235 30.999 29.762 0.005 0.000 1.492 191 H HN 0.379 nan 8.280 nan 0.000 0.499 192 R N 3.181 123.486 120.500 -0.326 0.000 2.105 192 R HA -0.123 4.219 4.340 0.005 0.000 0.239 192 R C 0.816 177.142 176.300 0.043 0.000 1.135 192 R CA 1.565 57.597 56.100 -0.113 0.000 0.967 192 R CB 0.194 30.411 30.300 -0.139 0.000 0.861 192 R HN 0.501 nan 8.270 nan 0.000 0.442 193 K N -1.175 119.352 120.400 0.212 0.000 2.444 193 K HA 0.103 4.425 4.320 0.005 0.000 0.193 193 K C 0.616 177.319 176.600 0.173 0.000 1.024 193 K CA 0.516 56.935 56.287 0.220 0.000 1.077 193 K CB 0.684 33.325 32.500 0.235 0.000 0.833 193 K HN 0.503 nan 8.250 nan 0.000 0.517 194 G N 1.978 110.892 108.800 0.190 0.000 2.148 194 G HA2 -0.259 3.704 3.960 0.005 0.000 0.254 194 G HA3 -0.259 3.704 3.960 0.005 0.000 0.254 194 G C -0.356 174.562 174.900 0.029 0.000 0.981 194 G CA 0.248 45.402 45.100 0.089 0.000 0.670 194 G HN 0.414 nan 8.290 nan 0.000 0.528 195 D N 0.718 121.096 120.400 -0.036 0.000 2.374 195 D HA 0.272 4.915 4.640 0.005 0.000 0.240 195 D C 1.609 177.821 176.300 -0.147 0.000 1.229 195 D CA -0.285 53.613 54.000 -0.171 0.000 0.895 195 D CB 0.323 40.896 40.800 -0.377 0.000 1.046 195 D HN 0.392 nan 8.370 nan 0.000 0.498 196 K N 2.560 122.918 120.400 -0.071 0.000 2.360 196 K HA -0.111 4.212 4.320 0.005 0.000 0.201 196 K C 1.586 178.153 176.600 -0.055 0.000 1.046 196 K CA 0.775 57.037 56.287 -0.041 0.000 0.945 196 K CB 0.515 33.001 32.500 -0.023 0.000 0.750 196 K HN 0.333 nan 8.250 nan 0.000 0.464 197 R N 0.121 120.568 120.500 -0.089 0.000 2.123 197 R HA 0.119 4.462 4.340 0.005 0.000 0.209 197 R C 2.052 178.292 176.300 -0.101 0.000 1.078 197 R CA 0.301 56.354 56.100 -0.079 0.000 1.028 197 R CB 0.093 30.352 30.300 -0.069 0.000 0.939 197 R HN 0.009 nan 8.270 nan 0.000 0.463 198 R N 0.514 120.893 120.500 -0.202 0.000 2.285 198 R HA 0.020 4.363 4.340 0.005 0.000 0.213 198 R C 1.785 178.048 176.300 -0.063 0.000 1.068 198 R CA 0.849 56.814 56.100 -0.225 0.000 1.004 198 R CB -0.026 29.966 30.300 -0.512 0.000 0.873 198 R HN 0.168 nan 8.270 nan 0.000 0.467 199 A N 0.994 123.786 122.820 -0.046 0.000 2.168 199 A HA -0.025 4.298 4.320 0.005 0.000 0.215 199 A C 0.618 178.229 177.584 0.045 0.000 1.152 199 A CA 0.596 52.682 52.037 0.082 0.000 0.716 199 A CB 0.061 19.102 19.000 0.067 0.000 0.794 199 A HN 0.015 nan 8.150 nan 0.000 0.465 200 R N -0.423 120.082 120.500 0.007 0.000 2.500 200 R HA 0.520 4.863 4.340 0.005 0.000 0.277 200 R C 0.198 176.485 176.300 -0.022 0.000 1.026 200 R CA 0.028 56.123 56.100 -0.008 0.000 1.058 200 R CB 0.229 30.518 30.300 -0.018 0.000 1.078 200 R HN 0.191 nan 8.270 nan 0.000 0.509 201 A N 1.823 124.622 122.820 -0.036 0.000 2.567 201 A HA 0.069 4.392 4.320 0.005 0.000 0.263 201 A C 1.494 179.008 177.584 -0.116 0.000 1.030 201 A CA 0.864 52.859 52.037 -0.070 0.000 0.833 201 A CB -0.314 18.648 19.000 -0.064 0.000 0.924 201 A HN 0.868 nan 8.150 nan 0.000 0.518 202 A N 3.329 126.039 122.820 -0.183 0.000 1.908 202 A HA 0.110 4.432 4.320 0.005 0.000 0.218 202 A C 2.046 179.377 177.584 -0.421 0.000 1.181 202 A CA 2.033 53.896 52.037 -0.290 0.000 0.627 202 A CB -0.442 18.309 19.000 -0.414 0.000 0.818 202 A HN 1.903 nan 8.150 nan 0.000 0.445 203 A N -1.368 121.151 122.820 -0.502 0.000 2.415 203 A HA 0.364 4.687 4.320 0.005 0.000 0.248 203 A C 0.923 178.425 177.584 -0.137 0.000 1.299 203 A CA 0.214 52.016 52.037 -0.391 0.000 0.899 203 A CB 0.053 18.808 19.000 -0.409 0.000 0.997 203 A HN 0.320 nan 8.150 nan 0.000 0.506 204 E N -0.414 119.722 120.200 -0.106 0.000 2.641 204 E HA 0.154 4.507 4.350 0.005 0.000 0.224 204 E C -0.947 175.635 176.600 -0.031 0.000 0.951 204 E CA 0.057 56.425 56.400 -0.053 0.000 1.102 204 E CB 0.224 29.893 29.700 -0.052 0.000 1.091 204 E HN 0.679 nan 8.360 nan 0.000 0.507 205 N N 0.050 118.734 118.700 -0.028 0.000 2.277 205 N HA 0.412 5.155 4.740 0.005 0.000 0.286 205 N C -0.928 174.587 175.510 0.009 0.000 1.140 205 N CA -0.568 52.476 53.050 -0.011 0.000 0.799 205 N CB 2.354 40.829 38.487 -0.019 0.000 1.596 205 N HN -0.153 nan 8.380 nan 0.000 0.473 206 I N 2.097 122.674 120.570 0.012 0.000 2.396 206 I HA 0.281 4.453 4.170 0.005 0.000 0.289 206 I C -0.476 175.647 176.117 0.010 0.000 1.056 206 I CA 0.038 61.350 61.300 0.020 0.000 1.365 206 I CB 0.308 38.318 38.000 0.017 0.000 1.407 206 I HN 0.327 nan 8.210 nan 0.000 0.509 207 I N 8.867 129.445 120.570 0.014 0.000 2.448 207 I HA 0.304 4.477 4.170 0.005 0.000 0.281 207 I C -2.397 173.716 176.117 -0.005 0.000 1.027 207 I CA -2.079 59.220 61.300 -0.001 0.000 1.111 207 I CB 1.596 39.593 38.000 -0.006 0.000 1.236 207 I HN 0.235 nan 8.210 nan 0.000 0.452 208 P HA 0.102 nan 4.420 nan 0.000 0.268 208 P C -0.814 176.468 177.300 -0.030 0.000 1.204 208 P CA 0.134 63.225 63.100 -0.015 0.000 0.768 208 P CB 0.540 32.231 31.700 -0.016 0.000 0.842 209 N N -0.010 118.670 118.700 -0.033 0.000 2.825 209 N HA 0.258 5.001 4.740 0.005 0.000 0.253 209 N C -0.802 174.682 175.510 -0.044 0.000 1.426 209 N CA -0.455 52.565 53.050 -0.051 0.000 0.851 209 N CB 1.757 40.200 38.487 -0.073 0.000 1.470 209 N HN 0.366 nan 8.380 nan 0.000 0.517 210 S N -0.370 115.299 115.700 -0.051 0.000 2.655 210 S HA 0.581 5.054 4.470 0.005 0.000 0.265 210 S C 0.115 174.690 174.600 -0.041 0.000 1.240 210 S CA -0.182 57.995 58.200 -0.039 0.000 0.986 210 S CB 1.794 64.971 63.200 -0.039 0.000 0.985 210 S HN 0.602 nan 8.310 nan 0.000 0.562 211 T N -1.696 112.842 114.554 -0.027 0.000 2.840 211 T HA 0.561 4.914 4.350 0.005 0.000 0.317 211 T C 0.767 175.459 174.700 -0.014 0.000 1.401 211 T CA -0.090 61.995 62.100 -0.024 0.000 1.028 211 T CB 0.862 69.722 68.868 -0.014 0.000 1.317 211 T HN 0.839 nan 8.240 nan 0.000 0.495 212 G N 0.784 109.578 108.800 -0.011 0.000 2.595 212 G HA2 0.339 4.302 3.960 0.005 0.000 0.213 212 G HA3 0.339 4.302 3.960 0.005 0.000 0.213 212 G C 1.785 176.685 174.900 -0.001 0.000 1.141 212 G CA 1.025 46.122 45.100 -0.005 0.000 0.806 212 G HN 1.182 nan 8.290 nan 0.000 0.530 213 A N 1.543 124.363 122.820 -0.000 0.000 1.920 213 A HA -0.172 4.150 4.320 0.005 0.000 0.229 213 A C 2.738 180.319 177.584 -0.005 0.000 1.516 213 A CA 3.321 55.358 52.037 -0.001 0.000 0.714 213 A CB -1.106 17.894 19.000 -0.000 0.000 0.845 213 A HN 1.048 nan 8.150 nan 0.000 0.493 214 A N -2.156 120.661 122.820 -0.005 0.000 1.930 214 A HA 0.051 4.373 4.320 0.005 0.000 0.215 214 A C 2.045 179.626 177.584 -0.004 0.000 1.176 214 A CA 2.092 54.125 52.037 -0.006 0.000 0.632 214 A CB -0.294 18.703 19.000 -0.005 0.000 0.819 214 A HN 0.419 nan 8.150 nan 0.000 0.445 215 K N 0.314 120.712 120.400 -0.003 0.000 2.097 215 K HA 0.119 4.442 4.320 0.005 0.000 0.205 215 K C 1.228 177.828 176.600 -0.000 0.000 1.050 215 K CA 1.291 57.577 56.287 -0.002 0.000 0.938 215 K CB -0.343 32.156 32.500 -0.002 0.000 0.718 215 K HN 0.328 nan 8.250 nan 0.000 0.442 216 A N 0.042 122.863 122.820 0.001 0.000 2.684 216 A HA 0.229 4.551 4.320 0.005 0.000 0.288 216 A C 1.140 178.727 177.584 0.004 0.000 1.337 216 A CA -0.265 51.776 52.037 0.005 0.000 0.946 216 A CB -0.479 18.526 19.000 0.010 0.000 1.093 216 A HN 0.272 nan 8.150 nan 0.000 0.543 217 I N -0.514 120.055 120.570 -0.002 0.000 3.059 217 I HA 0.056 4.229 4.170 0.005 0.000 0.270 217 I C 2.060 178.173 176.117 -0.007 0.000 1.238 217 I CA 1.289 62.584 61.300 -0.007 0.000 1.478 217 I CB -0.131 37.860 38.000 -0.014 0.000 1.097 217 I HN 0.285 nan 8.210 nan 0.000 0.455 218 G N 0.240 109.037 108.800 -0.004 0.000 2.448 218 G HA2 -0.240 3.723 3.960 0.005 0.000 0.219 218 G HA3 -0.240 3.723 3.960 0.005 0.000 0.219 218 G C 1.734 176.634 174.900 -0.001 0.000 1.127 218 G CA 0.546 45.643 45.100 -0.003 0.000 0.766 218 G HN 0.372 nan 8.290 nan 0.000 0.552 219 K N -0.318 120.085 120.400 0.005 0.000 2.211 219 K HA 0.067 4.390 4.320 0.005 0.000 0.203 219 K C 2.294 178.899 176.600 0.007 0.000 1.050 219 K CA 0.700 56.993 56.287 0.010 0.000 0.945 219 K CB 0.103 32.615 32.500 0.020 0.000 0.732 219 K HN 0.269 nan 8.250 nan 0.000 0.451 220 V N 0.789 120.704 119.914 0.002 0.000 2.672 220 V HA 0.063 4.186 4.120 0.005 0.000 0.242 220 V C 0.910 176.991 176.094 -0.022 0.000 1.059 220 V CA 0.718 63.014 62.300 -0.006 0.000 1.081 220 V CB 0.205 32.026 31.823 -0.004 0.000 0.752 220 V HN 0.147 nan 8.190 nan 0.000 0.472 221 I N 1.100 121.657 120.570 -0.023 0.000 2.555 221 I HA 0.253 4.426 4.170 0.005 0.000 0.275 221 I C -2.033 174.071 176.117 -0.020 0.000 1.082 221 I CA -1.558 59.725 61.300 -0.029 0.000 1.167 221 I CB 1.786 39.765 38.000 -0.035 0.000 1.312 221 I HN 0.103 nan 8.210 nan 0.000 0.493 222 P HA -0.209 nan 4.420 nan 0.000 0.216 222 P C 1.373 178.666 177.300 -0.012 0.000 1.150 222 P CA 1.189 64.281 63.100 -0.013 0.000 0.837 222 P CB 0.096 31.789 31.700 -0.012 0.000 0.786 223 E N 0.879 121.069 120.200 -0.016 0.000 2.463 223 E HA -0.147 4.205 4.350 0.005 0.000 0.201 223 E C 1.307 177.901 176.600 -0.010 0.000 1.045 223 E CA 0.950 57.342 56.400 -0.014 0.000 0.872 223 E CB -0.897 28.793 29.700 -0.018 0.000 0.797 223 E HN 0.439 nan 8.360 nan 0.000 0.538 224 I N -1.713 118.850 120.570 -0.010 0.000 3.833 224 I HA 0.336 4.508 4.170 0.005 0.000 0.328 224 I C -0.183 175.931 176.117 -0.005 0.000 1.554 224 I CA -0.881 60.415 61.300 -0.007 0.000 1.116 224 I CB 0.212 38.208 38.000 -0.007 0.000 1.182 224 I HN -0.327 nan 8.210 nan 0.000 0.459 225 D N 2.404 122.801 120.400 -0.005 0.000 2.493 225 D HA 0.281 4.924 4.640 0.005 0.000 0.240 225 D C 1.560 177.859 176.300 -0.002 0.000 1.142 225 D CA 2.138 56.136 54.000 -0.003 0.000 0.872 225 D CB 0.848 41.647 40.800 -0.002 0.000 1.173 225 D HN 0.586 nan 8.370 nan 0.000 0.467 226 G N 3.562 112.361 108.800 -0.001 0.000 2.184 226 G HA2 -0.361 3.602 3.960 0.005 0.000 0.264 226 G HA3 -0.361 3.602 3.960 0.005 0.000 0.264 226 G C 1.080 175.979 174.900 -0.001 0.000 0.975 226 G CA 0.684 45.783 45.100 -0.001 0.000 0.642 226 G HN 0.589 nan 8.290 nan 0.000 0.536 227 K N -0.651 119.748 120.400 -0.001 0.000 2.379 227 K HA 0.447 4.770 4.320 0.005 0.000 0.194 227 K C 0.796 177.395 176.600 -0.001 0.000 1.031 227 K CA 0.267 56.554 56.287 0.000 0.000 1.037 227 K CB 0.423 32.924 32.500 0.001 0.000 0.824 227 K HN 0.390 nan 8.250 nan 0.000 0.516 228 L N 0.413 121.635 121.223 -0.002 0.000 2.370 228 L HA 0.435 4.778 4.340 0.005 0.000 0.266 228 L C -0.968 175.900 176.870 -0.003 0.000 1.002 228 L CA -0.939 53.899 54.840 -0.003 0.000 0.818 228 L CB 1.935 43.991 42.059 -0.005 0.000 1.325 228 L HN -0.098 nan 8.230 nan 0.000 0.418 229 D N -0.159 120.239 120.400 -0.003 0.000 2.692 229 D HA 0.814 5.457 4.640 0.005 0.000 0.303 229 D C -0.728 175.570 176.300 -0.003 0.000 1.278 229 D CA 0.473 54.471 54.000 -0.003 0.000 0.852 229 D CB 2.470 43.268 40.800 -0.003 0.000 1.375 229 D HN 0.794 nan 8.370 nan 0.000 0.453 230 G N -1.572 107.226 108.800 -0.003 0.000 2.356 230 G HA2 0.562 4.525 3.960 0.005 0.000 0.288 230 G HA3 0.562 4.525 3.960 0.005 0.000 0.288 230 G C -0.651 174.248 174.900 -0.001 0.000 1.302 230 G CA 0.085 45.184 45.100 -0.001 0.000 0.887 230 G HN 0.918 nan 8.290 nan 0.000 0.521 231 G N -1.558 107.244 108.800 0.003 0.000 2.911 231 G HA2 1.029 4.991 3.960 0.005 0.000 0.299 231 G HA3 1.029 4.991 3.960 0.005 0.000 0.299 231 G C -0.780 174.128 174.900 0.013 0.000 1.283 231 G CA 0.519 45.619 45.100 0.001 0.000 0.805 231 G HN 2.120 nan 8.290 nan 0.000 0.548 232 A N -0.797 122.026 122.820 0.005 0.000 2.454 232 A HA 0.785 5.108 4.320 0.005 0.000 0.302 232 A C -1.195 176.398 177.584 0.016 0.000 1.079 232 A CA -0.557 51.493 52.037 0.022 0.000 0.731 232 A CB 2.004 21.002 19.000 -0.004 0.000 1.299 232 A HN 0.350 nan 8.150 nan 0.000 0.413 233 Q N 1.911 121.734 119.800 0.038 0.000 2.357 233 Q HA 0.332 4.675 4.340 0.005 0.000 0.266 233 Q C -0.848 175.191 176.000 0.064 0.000 1.021 233 Q CA -0.628 55.196 55.803 0.034 0.000 0.784 233 Q CB 1.725 30.481 28.738 0.030 0.000 1.243 233 Q HN 0.610 nan 8.270 nan 0.000 0.465 234 R N 1.366 121.896 120.500 0.051 0.000 2.389 234 R HA 0.401 4.744 4.340 0.005 0.000 0.295 234 R C 0.358 176.723 176.300 0.109 0.000 1.075 234 R CA -0.179 55.977 56.100 0.093 0.000 1.005 234 R CB 0.446 30.785 30.300 0.064 0.000 0.987 234 R HN 0.485 nan 8.270 nan 0.000 0.452 235 V N 0.365 120.369 119.914 0.151 0.000 3.141 235 V HA 0.607 4.729 4.120 0.005 0.000 0.312 235 V C -2.534 173.694 176.094 0.222 0.000 1.157 235 V CA -2.678 59.703 62.300 0.136 0.000 1.041 235 V CB 2.626 34.506 31.823 0.095 0.000 1.071 235 V HN 0.441 nan 8.190 nan 0.000 0.441 236 P HA 0.316 nan 4.420 nan 0.000 0.225 236 P C -0.476 176.988 177.300 0.274 0.000 1.813 236 P CA 0.118 63.391 63.100 0.289 0.000 1.013 236 P CB -0.042 31.734 31.700 0.127 0.000 1.961 237 V N -2.045 117.990 119.914 0.203 0.000 2.769 237 V HA 0.779 4.901 4.120 0.005 0.000 0.312 237 V C 1.063 177.007 176.094 -0.251 0.000 1.061 237 V CA -0.810 61.513 62.300 0.039 0.000 0.931 237 V CB 1.703 33.525 31.823 -0.001 0.000 1.010 237 V HN 0.078 nan 8.190 nan 0.000 0.433 238 A N 2.450 125.085 122.820 -0.309 0.000 2.119 238 A HA 0.409 4.732 4.320 0.005 0.000 0.216 238 A C 1.119 178.449 177.584 -0.423 0.000 1.152 238 A CA 1.465 53.127 52.037 -0.624 0.000 0.708 238 A CB -0.196 18.654 19.000 -0.249 0.000 0.805 238 A HN 1.240 nan 8.150 nan 0.000 0.460 239 T N -2.734 111.668 114.554 -0.253 0.000 2.827 239 T HA 0.524 4.877 4.350 0.005 0.000 0.328 239 T C -0.786 173.817 174.700 -0.162 0.000 1.598 239 T CA 0.689 62.673 62.100 -0.194 0.000 1.043 239 T CB 1.073 69.860 68.868 -0.134 0.000 1.447 239 T HN 1.935 nan 8.240 nan 0.000 0.491 240 G N 1.723 110.406 108.800 -0.194 0.000 3.209 240 G HA2 0.304 4.267 3.960 0.005 0.000 0.686 240 G HA3 0.304 4.267 3.960 0.005 0.000 0.686 240 G C -0.715 174.049 174.900 -0.227 0.000 1.065 240 G CA -0.119 44.882 45.100 -0.165 0.000 0.812 240 G HN 0.956 nan 8.290 nan 0.000 0.573 241 S N 0.040 115.534 115.700 -0.343 0.000 2.579 241 S HA 0.829 5.302 4.470 0.005 0.000 0.272 241 S C -1.101 173.306 174.600 -0.322 0.000 1.141 241 S CA -0.736 57.143 58.200 -0.535 0.000 0.843 241 S CB 2.081 64.510 63.200 -1.285 0.000 1.122 241 S HN 1.660 nan 8.310 nan 0.000 0.468 242 L N 1.668 122.765 121.223 -0.210 0.000 2.410 242 L HA 0.677 5.020 4.340 0.005 0.000 0.270 242 L C -0.890 175.968 176.870 -0.019 0.000 0.983 242 L CA 0.181 54.864 54.840 -0.262 0.000 0.822 242 L CB 2.014 43.674 42.059 -0.665 0.000 1.285 242 L HN 0.660 nan 8.230 nan 0.000 0.409 243 T N 4.040 118.622 114.554 0.047 0.000 2.756 243 T HA 0.422 4.775 4.350 0.005 0.000 0.290 243 T C -0.579 174.079 174.700 -0.069 0.000 0.985 243 T CA -0.363 61.764 62.100 0.045 0.000 0.955 243 T CB 0.575 69.469 68.868 0.043 0.000 0.930 243 T HN 0.542 nan 8.240 nan 0.000 0.451 244 E N 2.308 122.469 120.200 -0.064 0.000 2.175 244 E HA 0.465 4.818 4.350 0.005 0.000 0.278 244 E C -1.035 175.544 176.600 -0.034 0.000 0.969 244 E CA -0.851 55.503 56.400 -0.076 0.000 0.796 244 E CB 1.694 31.345 29.700 -0.081 0.000 1.104 244 E HN 0.224 nan 8.360 nan 0.000 0.395 245 L N 2.677 123.887 121.223 -0.022 0.000 2.376 245 L HA 0.359 4.701 4.340 0.005 0.000 0.275 245 L C -0.993 175.874 176.870 -0.004 0.000 0.987 245 L CA -0.150 54.688 54.840 -0.003 0.000 0.828 245 L CB 1.998 44.068 42.059 0.018 0.000 1.249 245 L HN 0.356 nan 8.230 nan 0.000 0.409 246 T N 5.017 119.566 114.554 -0.009 0.000 2.779 246 T HA 0.711 5.064 4.350 0.005 0.000 0.280 246 T C -0.584 174.111 174.700 -0.009 0.000 0.987 246 T CA -0.405 61.688 62.100 -0.012 0.000 0.966 246 T CB 1.251 70.110 68.868 -0.015 0.000 0.933 246 T HN 0.566 nan 8.240 nan 0.000 0.442 247 V N 0.785 120.691 119.914 -0.013 0.000 3.007 247 V HA 0.858 4.981 4.120 0.005 0.000 0.311 247 V C -0.717 175.367 176.094 -0.017 0.000 1.120 247 V CA -1.019 61.274 62.300 -0.011 0.000 0.980 247 V CB 1.910 33.729 31.823 -0.007 0.000 1.033 247 V HN 0.554 nan 8.190 nan 0.000 0.429 248 V N 4.371 124.280 119.914 -0.008 0.000 2.394 248 V HA 0.540 4.663 4.120 0.005 0.000 0.282 248 V C 0.034 176.130 176.094 0.004 0.000 1.031 248 V CA -0.319 61.977 62.300 -0.006 0.000 0.881 248 V CB 1.105 32.928 31.823 -0.000 0.000 0.982 248 V HN 0.793 nan 8.190 nan 0.000 0.451 249 L N 3.112 124.338 121.223 0.004 0.000 2.322 249 L HA 0.529 4.871 4.340 0.005 0.000 0.269 249 L C 1.162 178.062 176.870 0.049 0.000 1.012 249 L CA -0.516 54.346 54.840 0.036 0.000 0.815 249 L CB 1.917 43.995 42.059 0.032 0.000 1.295 249 L HN 0.553 nan 8.230 nan 0.000 0.438 250 E N 0.521 120.763 120.200 0.071 0.000 2.028 250 E HA -0.046 4.307 4.350 0.005 0.000 0.190 250 E C 0.124 176.766 176.600 0.071 0.000 0.984 250 E CA 0.831 57.266 56.400 0.058 0.000 0.800 250 E CB 0.239 29.968 29.700 0.049 0.000 0.758 250 E HN 0.357 nan 8.360 nan 0.000 0.448 251 K N 1.785 122.256 120.400 0.117 0.000 2.524 251 K HA -0.060 4.263 4.320 0.005 0.000 0.279 251 K C 0.065 176.726 176.600 0.101 0.000 0.993 251 K CA 0.239 56.606 56.287 0.134 0.000 1.030 251 K CB 0.452 33.101 32.500 0.249 0.000 0.891 251 K HN 0.050 nan 8.250 nan 0.000 0.488 252 Q N 1.520 121.365 119.800 0.075 0.000 2.199 252 Q HA 0.060 4.403 4.340 0.005 0.000 0.232 252 Q C -0.336 175.697 176.000 0.055 0.000 0.969 252 Q CA -0.320 55.513 55.803 0.050 0.000 0.925 252 Q CB 0.774 29.533 28.738 0.036 0.000 1.198 252 Q HN 0.663 nan 8.270 nan 0.000 0.494 253 D N -0.237 120.183 120.400 0.035 0.000 2.701 253 D HA -0.147 4.496 4.640 0.005 0.000 0.235 253 D C -0.541 175.786 176.300 0.046 0.000 1.155 253 D CA 0.465 54.485 54.000 0.033 0.000 0.649 253 D CB -1.466 39.354 40.800 0.033 0.000 1.050 253 D HN 0.135 nan 8.370 nan 0.000 0.425 254 V N 0.665 120.598 119.914 0.031 0.000 2.614 254 V HA 0.306 4.429 4.120 0.005 0.000 0.291 254 V C 1.306 177.393 176.094 -0.012 0.000 1.049 254 V CA 0.225 62.533 62.300 0.014 0.000 1.038 254 V CB 1.644 33.394 31.823 -0.121 0.000 0.980 254 V HN 0.370 nan 8.190 nan 0.000 0.481 255 T N 1.164 115.725 114.554 0.012 0.000 2.950 255 T HA 0.495 4.848 4.350 0.005 0.000 0.288 255 T C 1.029 175.731 174.700 0.003 0.000 1.035 255 T CA -0.626 61.480 62.100 0.011 0.000 1.028 255 T CB 1.665 70.554 68.868 0.035 0.000 1.109 255 T HN 0.113 nan 8.240 nan 0.000 0.514 256 V N 1.447 121.370 119.914 0.015 0.000 2.250 256 V HA -0.207 3.915 4.120 0.005 0.000 0.250 256 V C 2.705 178.843 176.094 0.074 0.000 1.060 256 V CA 2.345 64.668 62.300 0.039 0.000 1.030 256 V CB -1.079 30.770 31.823 0.043 0.000 0.643 256 V HN 0.936 nan 8.190 nan 0.000 0.445 257 E N -0.181 120.062 120.200 0.072 0.000 2.130 257 E HA -0.257 4.095 4.350 0.005 0.000 0.196 257 E C 2.230 178.888 176.600 0.097 0.000 0.998 257 E CA 1.465 57.916 56.400 0.085 0.000 0.806 257 E CB -0.334 29.406 29.700 0.065 0.000 0.738 257 E HN 0.693 nan 8.360 nan 0.000 0.459 258 Q N -0.151 119.713 119.800 0.107 0.000 2.046 258 Q HA -0.089 4.253 4.340 0.005 0.000 0.200 258 Q C 2.305 178.449 176.000 0.239 0.000 0.975 258 Q CA 1.370 57.283 55.803 0.182 0.000 0.836 258 Q CB -0.103 28.790 28.738 0.259 0.000 0.896 258 Q HN 0.160 nan 8.270 nan 0.000 0.428 259 V N 1.990 121.970 119.914 0.111 0.000 2.287 259 V HA -0.297 3.826 4.120 0.005 0.000 0.248 259 V C 1.816 177.962 176.094 0.087 0.000 1.053 259 V CA 1.897 64.229 62.300 0.053 0.000 1.027 259 V CB -0.628 31.155 31.823 -0.067 0.000 0.646 259 V HN 0.403 nan 8.190 nan 0.000 0.447 260 N N -0.211 118.580 118.700 0.151 0.000 2.120 260 N HA -0.156 4.586 4.740 0.005 0.000 0.188 260 N C 1.878 177.422 175.510 0.057 0.000 1.024 260 N CA 1.266 54.459 53.050 0.238 0.000 0.852 260 N CB -0.343 38.358 38.487 0.357 0.000 1.003 260 N HN 0.493 nan 8.380 nan 0.000 0.424 261 E N 0.937 121.151 120.200 0.023 0.000 2.077 261 E HA -0.069 4.283 4.350 0.005 0.000 0.193 261 E C 1.880 178.413 176.600 -0.112 0.000 0.989 261 E CA 0.838 57.194 56.400 -0.074 0.000 0.800 261 E CB -0.171 29.517 29.700 -0.020 0.000 0.746 261 E HN 0.316 nan 8.360 nan 0.000 0.452 262 A N 1.230 124.036 122.820 -0.024 0.000 1.902 262 A HA -0.192 4.131 4.320 0.005 0.000 0.217 262 A C 2.178 179.710 177.584 -0.087 0.000 1.181 262 A CA 1.547 53.570 52.037 -0.023 0.000 0.623 262 A CB -0.354 18.713 19.000 0.113 0.000 0.818 262 A HN 0.137 nan 8.150 nan 0.000 0.443 263 M N -0.352 119.137 119.600 -0.184 0.000 2.086 263 M HA -0.121 4.362 4.480 0.005 0.000 0.261 263 M C 2.109 178.193 176.300 -0.361 0.000 1.067 263 M CA 1.878 56.995 55.300 -0.306 0.000 1.116 263 M CB -1.266 30.780 32.600 -0.923 0.000 1.348 263 M HN 0.518 nan 8.290 nan 0.000 0.407 264 K N 0.451 120.493 120.400 -0.597 0.000 2.044 264 K HA -0.208 4.115 4.320 0.005 0.000 0.210 264 K C 1.674 178.037 176.600 -0.395 0.000 1.049 264 K CA 1.620 57.395 56.287 -0.854 0.000 0.927 264 K CB -0.084 31.726 32.500 -1.150 0.000 0.713 264 K HN 0.280 nan 8.250 nan 0.000 0.443 265 N N 0.506 119.051 118.700 -0.258 0.000 2.205 265 N HA -0.159 4.584 4.740 0.005 0.000 0.186 265 N C 1.328 176.792 175.510 -0.077 0.000 1.015 265 N CA 1.356 54.321 53.050 -0.142 0.000 0.862 265 N CB -0.275 38.149 38.487 -0.105 0.000 0.986 265 N HN 0.281 nan 8.380 nan 0.000 0.429 266 A N 0.408 123.205 122.820 -0.040 0.000 2.251 266 A HA 0.101 4.424 4.320 0.005 0.000 0.209 266 A C 0.770 178.448 177.584 0.156 0.000 1.187 266 A CA -0.175 51.911 52.037 0.082 0.000 0.823 266 A CB -0.356 18.750 19.000 0.176 0.000 0.846 266 A HN 0.295 nan 8.150 nan 0.000 0.486 267 S N 1.166 116.861 115.700 -0.007 0.000 2.564 267 S HA 0.473 4.946 4.470 0.005 0.000 0.278 267 S C -0.099 174.547 174.600 0.077 0.000 1.333 267 S CA -0.037 58.145 58.200 -0.030 0.000 1.048 267 S CB 0.646 63.735 63.200 -0.184 0.000 0.900 267 S HN 0.702 nan 8.310 nan 0.000 0.505 268 N N -0.197 118.598 118.700 0.157 0.000 3.439 268 N HA 0.213 4.956 4.740 0.005 0.000 0.313 268 N C 0.384 176.065 175.510 0.286 0.000 1.598 268 N CA -0.511 52.653 53.050 0.189 0.000 0.830 268 N CB 0.056 38.650 38.487 0.177 0.000 1.849 268 N HN 0.568 nan 8.380 nan 0.000 0.598 269 E N -0.235 120.125 120.200 0.266 0.000 2.338 269 E HA -0.018 4.335 4.350 0.005 0.000 0.197 269 E C 0.229 177.056 176.600 0.378 0.000 1.007 269 E CA 1.308 57.879 56.400 0.285 0.000 0.849 269 E CB -0.316 29.472 29.700 0.146 0.000 0.774 269 E HN 0.461 nan 8.360 nan 0.000 0.506 270 S N -0.395 115.532 115.700 0.377 0.000 2.470 270 S HA 0.126 4.599 4.470 0.005 0.000 0.222 270 S C -0.112 174.775 174.600 0.479 0.000 1.024 270 S CA -0.220 58.210 58.200 0.383 0.000 0.931 270 S CB 0.043 63.424 63.200 0.303 0.000 0.791 270 S HN 0.287 nan 8.310 nan 0.000 0.513 271 F N 2.566 122.638 119.950 0.202 0.000 2.430 271 F HA 0.665 5.196 4.527 0.006 0.000 0.362 271 F C 0.288 176.020 175.800 -0.113 0.000 1.103 271 F CA -1.765 56.279 58.000 0.073 0.000 1.045 271 F CB 0.329 39.367 39.000 0.064 0.000 1.276 271 F HN 0.009 nan 8.300 nan 0.000 0.444 272 G N 3.790 112.248 108.800 -0.570 0.000 2.504 272 G HA2 0.349 4.312 3.960 0.005 0.000 0.288 272 G HA3 0.349 4.312 3.960 0.005 0.000 0.288 272 G C -2.256 172.303 174.900 -0.568 0.000 1.182 272 G CA -0.381 44.048 45.100 -1.118 0.000 0.894 272 G HN 0.611 nan 8.290 nan 0.000 0.521 273 Y N -0.332 119.682 120.300 -0.478 0.000 2.386 273 Y HA 0.602 5.156 4.550 0.006 0.000 0.334 273 Y C -0.314 175.526 175.900 -0.100 0.000 1.002 273 Y CA -0.726 57.234 58.100 -0.232 0.000 1.068 273 Y CB 2.462 40.790 38.460 -0.219 0.000 1.203 273 Y HN 0.721 nan 8.280 nan 0.000 0.443 274 T N 4.254 118.475 114.554 -0.555 0.000 2.909 274 T HA 0.372 4.724 4.350 0.005 0.000 0.299 274 T C -0.427 173.971 174.700 -0.503 0.000 1.073 274 T CA -0.484 61.391 62.100 -0.375 0.000 0.999 274 T CB 1.460 70.227 68.868 -0.168 0.000 1.098 274 T HN 0.850 nan 8.240 nan 0.000 0.477 275 E N 1.676 121.718 120.200 -0.264 0.000 2.603 275 E HA 0.182 4.535 4.350 0.005 0.000 0.211 275 E C -0.798 175.755 176.600 -0.079 0.000 0.995 275 E CA -0.358 55.948 56.400 -0.156 0.000 0.990 275 E CB 0.590 30.261 29.700 -0.049 0.000 1.036 275 E HN 0.491 nan 8.360 nan 0.000 0.475 276 D N 1.549 121.901 120.400 -0.081 0.000 2.225 276 D HA 0.088 4.731 4.640 0.005 0.000 0.249 276 D C -0.071 176.199 176.300 -0.050 0.000 1.052 276 D CA -0.114 53.853 54.000 -0.056 0.000 0.909 276 D CB 1.009 41.773 40.800 -0.061 0.000 1.186 276 D HN -0.051 nan 8.370 nan 0.000 0.431 277 E N 1.597 121.776 120.200 -0.036 0.000 2.261 277 E HA 0.138 4.491 4.350 0.005 0.000 0.308 277 E C 0.322 176.897 176.600 -0.042 0.000 1.400 277 E CA -0.188 56.203 56.400 -0.015 0.000 1.542 277 E CB -0.191 29.505 29.700 -0.006 0.000 1.369 277 E HN 0.428 nan 8.360 nan 0.000 0.493 278 I N -1.577 118.936 120.570 -0.095 0.000 3.211 278 I HA 0.410 4.583 4.170 0.005 0.000 0.297 278 I C 0.369 176.308 176.117 -0.296 0.000 1.095 278 I CA -0.880 60.277 61.300 -0.238 0.000 1.239 278 I CB 0.770 38.532 38.000 -0.396 0.000 1.455 278 I HN -0.079 nan 8.210 nan 0.000 0.630 279 V N -0.106 119.537 119.914 -0.452 0.000 3.158 279 V HA 0.438 4.561 4.120 0.005 0.000 0.311 279 V C 1.108 176.765 176.094 -0.729 0.000 1.181 279 V CA 0.009 62.059 62.300 -0.417 0.000 1.054 279 V CB 0.919 32.661 31.823 -0.134 0.000 1.085 279 V HN 1.007 nan 8.190 nan 0.000 0.446 280 S N 0.698 116.146 115.700 -0.420 0.000 2.370 280 S HA -0.208 4.265 4.470 0.005 0.000 0.226 280 S C 1.890 176.328 174.600 -0.270 0.000 1.033 280 S CA 2.028 60.048 58.200 -0.301 0.000 1.011 280 S CB -1.149 62.107 63.200 0.093 0.000 0.852 280 S HN 1.876 nan 8.310 nan 0.000 0.457 281 S N 1.701 117.283 115.700 -0.196 0.000 2.474 281 S HA -0.076 4.397 4.470 0.005 0.000 0.235 281 S C 1.145 175.641 174.600 -0.173 0.000 0.997 281 S CA 0.936 59.049 58.200 -0.145 0.000 0.949 281 S CB -0.566 62.576 63.200 -0.097 0.000 0.766 281 S HN 0.525 nan 8.310 nan 0.000 0.517 282 D N 1.609 121.854 120.400 -0.258 0.000 2.363 282 D HA 0.022 4.665 4.640 0.005 0.000 0.220 282 D C 1.713 177.887 176.300 -0.211 0.000 0.994 282 D CA 0.972 54.831 54.000 -0.235 0.000 0.890 282 D CB 0.371 40.996 40.800 -0.292 0.000 0.906 282 D HN 0.619 nan 8.370 nan 0.000 0.530 283 V N -2.375 117.405 119.914 -0.224 0.000 3.578 283 V HA 0.189 4.311 4.120 0.005 0.000 0.290 283 V C 0.663 176.722 176.094 -0.059 0.000 1.376 283 V CA -0.376 61.852 62.300 -0.119 0.000 1.083 283 V CB 0.087 31.856 31.823 -0.091 0.000 0.911 283 V HN -0.257 nan 8.190 nan 0.000 0.433 284 V N 3.022 122.889 119.914 -0.079 0.000 2.529 284 V HA 0.556 4.678 4.120 0.005 0.000 0.292 284 V C 1.708 177.780 176.094 -0.036 0.000 1.028 284 V CA 1.465 63.732 62.300 -0.055 0.000 1.074 284 V CB -0.172 31.614 31.823 -0.062 0.000 0.958 284 V HN 0.935 nan 8.190 nan 0.000 0.481 285 G N 4.156 112.946 108.800 -0.018 0.000 2.195 285 G HA2 -0.273 3.690 3.960 0.005 0.000 0.246 285 G HA3 -0.273 3.690 3.960 0.005 0.000 0.246 285 G C 0.238 175.128 174.900 -0.017 0.000 0.984 285 G CA 0.266 45.357 45.100 -0.015 0.000 0.633 285 G HN 0.929 nan 8.290 nan 0.000 0.525 286 M N 0.787 120.384 119.600 -0.004 0.000 2.240 286 M HA 0.604 5.087 4.480 0.005 0.000 0.333 286 M C 1.349 177.644 176.300 -0.009 0.000 1.110 286 M CA 1.106 56.400 55.300 -0.010 0.000 1.173 286 M CB 0.952 33.588 32.600 0.060 0.000 1.458 286 M HN 0.442 nan 8.290 nan 0.000 0.458 287 T N -1.405 113.082 114.554 -0.112 0.000 3.054 287 T HA 0.276 4.629 4.350 0.005 0.000 0.255 287 T C -0.004 174.663 174.700 -0.054 0.000 1.035 287 T CA -0.352 61.690 62.100 -0.096 0.000 0.941 287 T CB -0.557 68.227 68.868 -0.141 0.000 1.026 287 T HN 0.675 nan 8.240 nan 0.000 0.533 288 Y N 1.248 121.607 120.300 0.097 0.000 2.497 288 Y HA 0.429 4.982 4.550 0.005 0.000 0.334 288 Y C 1.987 177.988 175.900 0.170 0.000 1.199 288 Y CA -0.398 57.788 58.100 0.143 0.000 1.425 288 Y CB 0.688 39.251 38.460 0.171 0.000 1.291 288 Y HN 0.191 nan 8.280 nan 0.000 0.562 289 G N 0.739 109.757 108.800 0.362 0.000 2.534 289 G HA2 -0.019 3.944 3.960 0.005 0.000 0.217 289 G HA3 -0.019 3.944 3.960 0.005 0.000 0.217 289 G C 0.053 175.134 174.900 0.301 0.000 1.128 289 G CA 0.745 46.008 45.100 0.273 0.000 0.784 289 G HN 0.434 nan 8.290 nan 0.000 0.542 290 S N -1.207 114.730 115.700 0.395 0.000 2.582 290 S HA 0.365 4.838 4.470 0.005 0.000 0.296 290 S C -2.075 172.786 174.600 0.435 0.000 1.118 290 S CA -0.704 57.741 58.200 0.409 0.000 0.947 290 S CB 1.004 64.419 63.200 0.359 0.000 1.131 290 S HN 0.223 nan 8.310 nan 0.000 0.453 291 L N 6.064 127.504 121.223 0.363 0.000 2.301 291 L HA 0.635 4.978 4.340 0.005 0.000 0.278 291 L C -0.741 176.264 176.870 0.224 0.000 1.022 291 L CA -0.491 54.461 54.840 0.186 0.000 0.854 291 L CB 0.307 42.501 42.059 0.224 0.000 1.226 291 L HN 0.703 nan 8.230 nan 0.000 0.429 292 F N 4.234 124.170 119.950 -0.024 0.000 2.578 292 F HA 0.201 4.732 4.527 0.005 0.000 0.376 292 F C 0.421 176.166 175.800 -0.091 0.000 1.085 292 F CA 0.248 58.247 58.000 -0.002 0.000 1.260 292 F CB 0.441 39.396 39.000 -0.075 0.000 1.095 292 F HN 0.573 nan 8.300 nan 0.000 0.573 293 D N 5.474 125.381 120.400 -0.823 0.000 2.472 293 D HA 0.318 4.961 4.640 0.005 0.000 0.234 293 D C 0.648 176.548 176.300 -0.667 0.000 1.088 293 D CA -0.060 53.640 54.000 -0.499 0.000 0.882 293 D CB 1.294 42.015 40.800 -0.132 0.000 1.037 293 D HN 0.658 nan 8.370 nan 0.000 0.520 294 A N 2.640 125.195 122.820 -0.442 0.000 2.070 294 A HA -0.146 4.177 4.320 0.005 0.000 0.220 294 A C 1.967 179.498 177.584 -0.088 0.000 1.159 294 A CA 1.908 53.873 52.037 -0.118 0.000 0.656 294 A CB -0.681 18.320 19.000 0.001 0.000 0.800 294 A HN 0.613 nan 8.150 nan 0.000 0.453 295 T N -2.822 111.663 114.554 -0.115 0.000 3.072 295 T HA -0.057 4.295 4.350 0.005 0.000 0.266 295 T C 1.361 176.024 174.700 -0.061 0.000 1.127 295 T CA 1.315 63.383 62.100 -0.055 0.000 1.107 295 T CB -0.229 68.620 68.868 -0.032 0.000 0.910 295 T HN 0.639 nan 8.240 nan 0.000 0.513 296 Q N 0.711 120.438 119.800 -0.122 0.000 2.247 296 Q HA 0.167 4.510 4.340 0.005 0.000 0.211 296 Q C -0.050 175.889 176.000 -0.100 0.000 0.861 296 Q CA -0.119 55.611 55.803 -0.123 0.000 0.949 296 Q CB 0.567 29.191 28.738 -0.189 0.000 1.115 296 Q HN 0.403 nan 8.270 nan 0.000 0.507 297 T N 1.986 116.503 114.554 -0.061 0.000 2.916 297 T HA 0.222 4.575 4.350 0.005 0.000 0.303 297 T C -0.010 174.692 174.700 0.003 0.000 1.025 297 T CA 0.365 62.472 62.100 0.012 0.000 1.142 297 T CB 0.583 69.520 68.868 0.115 0.000 0.947 297 T HN 0.101 nan 8.240 nan 0.000 0.544 298 R N 1.559 122.058 120.500 -0.003 0.000 2.604 298 R HA 0.583 4.926 4.340 0.005 0.000 0.281 298 R C -1.675 174.615 176.300 -0.017 0.000 1.020 298 R CA -0.732 55.362 56.100 -0.010 0.000 0.899 298 R CB 2.244 32.533 30.300 -0.019 0.000 1.205 298 R HN 0.369 nan 8.270 nan 0.000 0.450 299 V N 4.092 123.996 119.914 -0.017 0.000 2.407 299 V HA 0.343 4.465 4.120 0.005 0.000 0.291 299 V C -0.518 175.565 176.094 -0.019 0.000 1.018 299 V CA -0.752 61.532 62.300 -0.027 0.000 0.842 299 V CB 1.622 33.425 31.823 -0.034 0.000 0.996 299 V HN 0.673 nan 8.190 nan 0.000 0.426 300 M N 5.338 124.926 119.600 -0.020 0.000 2.129 300 M HA 0.602 5.085 4.480 0.005 0.000 0.348 300 M C -0.419 175.873 176.300 -0.013 0.000 1.116 300 M CA 0.379 55.671 55.300 -0.014 0.000 1.022 300 M CB 1.339 33.931 32.600 -0.013 0.000 1.599 300 M HN 0.475 nan 8.290 nan 0.000 0.449 301 S N 4.232 119.927 115.700 -0.008 0.000 2.552 301 S HA 0.756 5.229 4.470 0.005 0.000 0.314 301 S C -1.148 173.450 174.600 -0.003 0.000 1.099 301 S CA -0.795 57.402 58.200 -0.006 0.000 1.070 301 S CB 1.364 64.562 63.200 -0.003 0.000 0.998 301 S HN 0.585 nan 8.310 nan 0.000 0.474 302 V N 3.380 123.292 119.914 -0.003 0.000 2.376 302 V HA 0.693 4.816 4.120 0.005 0.000 0.287 302 V C 1.026 177.120 176.094 0.000 0.000 1.015 302 V CA 0.159 62.459 62.300 -0.001 0.000 0.834 302 V CB 0.434 32.256 31.823 -0.002 0.000 1.001 302 V HN 1.189 nan 8.190 nan 0.000 0.428 303 G N 5.123 113.924 108.800 0.001 0.000 2.634 303 G HA2 -0.309 3.654 3.960 0.005 0.000 0.309 303 G HA3 -0.309 3.654 3.960 0.005 0.000 0.309 303 G C 0.435 175.337 174.900 0.003 0.000 1.265 303 G CA 0.780 45.882 45.100 0.003 0.000 0.998 303 G HN 0.643 nan 8.290 nan 0.000 0.551 304 D N 2.000 122.402 120.400 0.004 0.000 2.349 304 D HA 0.121 4.763 4.640 0.005 0.000 0.224 304 D C 1.224 177.527 176.300 0.005 0.000 1.029 304 D CA 0.485 54.488 54.000 0.006 0.000 0.879 304 D CB 0.032 40.837 40.800 0.007 0.000 0.906 304 D HN 0.427 nan 8.370 nan 0.000 0.528 305 R N 0.945 121.446 120.500 0.002 0.000 2.295 305 R HA 0.446 4.789 4.340 0.005 0.000 0.324 305 R C -0.086 176.212 176.300 -0.003 0.000 0.968 305 R CA -0.417 55.683 56.100 0.000 0.000 0.837 305 R CB 1.603 31.903 30.300 0.000 0.000 1.133 305 R HN 0.001 nan 8.270 nan 0.000 0.450 306 Q N 2.740 122.537 119.800 -0.006 0.000 2.337 306 Q HA 0.462 4.805 4.340 0.005 0.000 0.266 306 Q C -0.803 175.185 176.000 -0.019 0.000 1.023 306 Q CA -0.713 55.082 55.803 -0.014 0.000 0.829 306 Q CB 2.745 31.471 28.738 -0.020 0.000 1.306 306 Q HN 0.375 nan 8.270 nan 0.000 0.449 307 L N 2.464 123.674 121.223 -0.022 0.000 2.307 307 L HA 0.601 4.944 4.340 0.005 0.000 0.284 307 L C -0.842 176.007 176.870 -0.036 0.000 1.023 307 L CA -0.984 53.841 54.840 -0.025 0.000 0.810 307 L CB 1.728 43.776 42.059 -0.018 0.000 1.231 307 L HN 0.331 nan 8.230 nan 0.000 0.423 308 V N 3.738 123.625 119.914 -0.045 0.000 2.487 308 V HA 0.410 4.533 4.120 0.005 0.000 0.298 308 V C -0.211 175.862 176.094 -0.034 0.000 1.028 308 V CA -0.777 61.489 62.300 -0.057 0.000 0.860 308 V CB 1.876 33.632 31.823 -0.112 0.000 0.991 308 V HN 0.627 nan 8.190 nan 0.000 0.427 309 K N 4.129 124.515 120.400 -0.023 0.000 2.270 309 K HA 0.855 5.178 4.320 0.005 0.000 0.255 309 K C -1.117 175.485 176.600 0.003 0.000 0.936 309 K CA -0.471 55.807 56.287 -0.015 0.000 0.809 309 K CB 2.223 34.707 32.500 -0.027 0.000 1.131 309 K HN 0.637 nan 8.250 nan 0.000 0.427 310 V N -0.928 118.996 119.914 0.017 0.000 3.160 310 V HA 0.971 5.093 4.120 0.005 0.000 0.310 310 V C -1.362 174.687 176.094 -0.075 0.000 1.181 310 V CA -0.983 61.334 62.300 0.028 0.000 1.047 310 V CB 1.555 33.550 31.823 0.286 0.000 1.068 310 V HN 0.899 nan 8.190 nan 0.000 0.441 311 A N 0.894 123.568 122.820 -0.242 0.000 2.486 311 A HA 1.045 5.368 4.320 0.005 0.000 0.300 311 A C -0.440 176.904 177.584 -0.400 0.000 1.048 311 A CA -0.225 51.631 52.037 -0.302 0.000 0.696 311 A CB 1.689 20.462 19.000 -0.378 0.000 1.278 311 A HN 2.537 nan 8.150 nan 0.000 0.405 312 A N 0.945 123.626 122.820 -0.233 0.000 2.374 312 A HA 0.700 5.023 4.320 0.005 0.000 0.305 312 A C -1.256 176.325 177.584 -0.006 0.000 1.053 312 A CA -0.445 51.560 52.037 -0.054 0.000 0.726 312 A CB 0.528 19.654 19.000 0.210 0.000 1.229 312 A HN 0.840 nan 8.150 nan 0.000 0.431 313 W N 1.124 122.503 121.300 0.131 0.000 2.237 313 W HA 0.577 5.235 4.660 -0.003 0.000 0.335 313 W C -0.217 176.508 176.519 0.343 0.000 1.230 313 W CA 0.599 58.042 57.345 0.163 0.000 1.253 313 W CB 0.827 30.316 29.460 0.048 0.000 1.129 313 W HN 0.681 nan 8.180 nan 0.000 0.590 314 Y N -0.726 119.753 120.300 0.299 0.000 2.519 314 Y HA 0.291 4.843 4.550 0.003 0.000 0.336 314 Y C -1.063 174.921 175.900 0.140 0.000 1.089 314 Y CA -2.568 55.655 58.100 0.206 0.000 1.025 314 Y CB 0.497 39.050 38.460 0.156 0.000 1.318 314 Y HN 0.313 nan 8.280 nan 0.000 0.452 315 D N 2.631 123.115 120.400 0.139 0.000 2.383 315 D HA 0.064 4.707 4.640 0.005 0.000 0.245 315 D C 0.696 177.027 176.300 0.051 0.000 1.263 315 D CA 0.211 54.216 54.000 0.009 0.000 0.936 315 D CB 0.130 40.953 40.800 0.038 0.000 1.053 315 D HN 0.818 nan 8.370 nan 0.000 0.507 316 N N 2.768 121.381 118.700 -0.145 0.000 2.322 316 N HA -0.242 4.501 4.740 0.005 0.000 0.189 316 N C 0.951 176.538 175.510 0.128 0.000 1.012 316 N CA 1.228 54.290 53.050 0.020 0.000 0.880 316 N CB 0.092 38.425 38.487 -0.257 0.000 0.967 316 N HN 0.508 nan 8.380 nan 0.000 0.439 317 E N -0.301 119.941 120.200 0.070 0.000 2.033 317 E HA -0.026 4.327 4.350 0.005 0.000 0.194 317 E C 1.696 178.382 176.600 0.145 0.000 0.960 317 E CA 0.822 57.282 56.400 0.101 0.000 0.842 317 E CB -0.165 29.557 29.700 0.037 0.000 0.816 317 E HN 0.206 nan 8.360 nan 0.000 0.468 318 M N 1.085 120.742 119.600 0.095 0.000 2.175 318 M HA -0.054 4.429 4.480 0.005 0.000 0.264 318 M C 2.135 178.497 176.300 0.104 0.000 1.063 318 M CA 1.397 56.746 55.300 0.081 0.000 1.119 318 M CB -0.147 32.478 32.600 0.042 0.000 1.377 318 M HN -0.078 nan 8.290 nan 0.000 0.415 319 S N -0.706 115.087 115.700 0.155 0.000 2.353 319 S HA -0.195 4.278 4.470 0.005 0.000 0.222 319 S C 1.806 176.525 174.600 0.199 0.000 1.035 319 S CA 1.583 59.903 58.200 0.200 0.000 1.025 319 S CB -0.732 62.650 63.200 0.303 0.000 0.902 319 S HN 0.648 nan 8.310 nan 0.000 0.440 320 Y N 2.509 122.894 120.300 0.142 0.000 2.181 320 Y HA -0.193 4.359 4.550 0.004 0.000 0.288 320 Y C 2.584 178.530 175.900 0.077 0.000 1.146 320 Y CA 1.825 59.995 58.100 0.116 0.000 1.164 320 Y CB -0.960 37.578 38.460 0.130 0.000 0.982 320 Y HN 0.198 nan 8.280 nan 0.000 0.515 321 T N 0.505 115.106 114.554 0.079 0.000 2.708 321 T HA -0.204 4.149 4.350 0.005 0.000 0.266 321 T C 2.146 176.785 174.700 -0.101 0.000 1.037 321 T CA 1.531 63.623 62.100 -0.013 0.000 1.146 321 T CB -0.845 68.065 68.868 0.070 0.000 0.865 321 T HN 0.475 nan 8.240 nan 0.000 0.435 322 A N 1.476 124.258 122.820 -0.064 0.000 1.940 322 A HA -0.172 4.151 4.320 0.005 0.000 0.219 322 A C 2.403 179.888 177.584 -0.165 0.000 1.176 322 A CA 1.276 53.255 52.037 -0.097 0.000 0.631 322 A CB -0.528 18.438 19.000 -0.057 0.000 0.814 322 A HN 0.337 nan 8.150 nan 0.000 0.446 323 Q N -0.966 118.736 119.800 -0.162 0.000 2.050 323 Q HA -0.146 4.196 4.340 0.005 0.000 0.202 323 Q C 2.160 178.002 176.000 -0.264 0.000 0.980 323 Q CA 1.379 57.075 55.803 -0.178 0.000 0.840 323 Q CB -0.712 27.955 28.738 -0.119 0.000 0.898 323 Q HN 0.572 nan 8.270 nan 0.000 0.424 324 L N 0.299 121.286 121.223 -0.394 0.000 2.013 324 L HA -0.184 4.159 4.340 0.005 0.000 0.212 324 L C 2.327 179.077 176.870 -0.199 0.000 1.073 324 L CA 1.469 56.113 54.840 -0.326 0.000 0.753 324 L CB -0.669 41.164 42.059 -0.377 0.000 0.890 324 L HN -0.017 nan 8.230 nan 0.000 0.432 325 V N -0.589 119.207 119.914 -0.195 0.000 2.427 325 V HA -0.264 3.858 4.120 0.005 0.000 0.248 325 V C 2.639 178.583 176.094 -0.250 0.000 1.051 325 V CA 1.851 64.047 62.300 -0.173 0.000 1.048 325 V CB -0.650 31.089 31.823 -0.140 0.000 0.666 325 V HN 0.442 nan 8.190 nan 0.000 0.456 326 R N -0.277 119.981 120.500 -0.404 0.000 2.070 326 R HA -0.137 4.206 4.340 0.005 0.000 0.233 326 R C 2.465 178.392 176.300 -0.622 0.000 1.137 326 R CA 1.975 57.613 56.100 -0.770 0.000 0.945 326 R CB -0.863 28.579 30.300 -1.430 0.000 0.845 326 R HN 0.445 nan 8.270 nan 0.000 0.430 327 T N 1.968 116.336 114.554 -0.309 0.000 2.684 327 T HA -0.161 4.192 4.350 0.005 0.000 0.267 327 T C 1.737 176.481 174.700 0.074 0.000 1.036 327 T CA 1.423 63.572 62.100 0.081 0.000 1.148 327 T CB -0.293 68.646 68.868 0.118 0.000 0.863 327 T HN 0.106 nan 8.240 nan 0.000 0.436 328 L N 1.609 122.816 121.223 -0.026 0.000 1.990 328 L HA -0.058 4.285 4.340 0.005 0.000 0.213 328 L C 2.602 179.464 176.870 -0.012 0.000 1.072 328 L CA 2.249 57.077 54.840 -0.021 0.000 0.755 328 L CB -1.175 40.849 42.059 -0.058 0.000 0.889 328 L HN 0.222 nan 8.230 nan 0.000 0.432 329 A N -1.440 121.350 122.820 -0.049 0.000 1.883 329 A HA -0.305 4.018 4.320 0.005 0.000 0.217 329 A C 2.335 179.949 177.584 0.049 0.000 1.186 329 A CA 2.036 54.053 52.037 -0.033 0.000 0.624 329 A CB -1.337 17.612 19.000 -0.084 0.000 0.822 329 A HN 0.684 nan 8.150 nan 0.000 0.444 330 Y N -0.273 120.023 120.300 -0.006 0.000 2.145 330 Y HA -0.142 4.411 4.550 0.005 0.000 0.286 330 Y C 2.070 178.021 175.900 0.085 0.000 1.145 330 Y CA 1.785 59.949 58.100 0.106 0.000 1.148 330 Y CB -0.356 38.285 38.460 0.302 0.000 0.981 330 Y HN 0.244 nan 8.280 nan 0.000 0.507 331 L N 0.639 121.959 121.223 0.162 0.000 2.081 331 L HA -0.185 4.158 4.340 0.005 0.000 0.212 331 L C 2.369 179.219 176.870 -0.032 0.000 1.080 331 L CA 2.209 57.084 54.840 0.058 0.000 0.754 331 L CB -1.303 40.809 42.059 0.089 0.000 0.893 331 L HN 0.303 nan 8.230 nan 0.000 0.433 332 A N -1.189 121.612 122.820 -0.031 0.000 1.898 332 A HA -0.219 4.103 4.320 0.005 0.000 0.216 332 A C 2.300 179.839 177.584 -0.075 0.000 1.181 332 A CA 1.579 53.585 52.037 -0.051 0.000 0.620 332 A CB -0.635 18.336 19.000 -0.048 0.000 0.819 332 A HN 0.551 nan 8.150 nan 0.000 0.442 333 E N -0.431 119.710 120.200 -0.099 0.000 2.150 333 E HA -0.081 4.272 4.350 0.005 0.000 0.193 333 E C 1.802 178.310 176.600 -0.154 0.000 0.985 333 E CA 0.762 57.093 56.400 -0.114 0.000 0.814 333 E CB -0.119 29.516 29.700 -0.108 0.000 0.752 333 E HN 0.618 nan 8.360 nan 0.000 0.466 334 L N -0.345 120.742 121.223 -0.226 0.000 2.270 334 L HA -0.042 4.301 4.340 0.005 0.000 0.210 334 L C 2.466 179.269 176.870 -0.112 0.000 1.104 334 L CA 0.485 55.199 54.840 -0.210 0.000 0.804 334 L CB -0.127 41.754 42.059 -0.296 0.000 0.937 334 L HN 0.131 nan 8.230 nan 0.000 0.450 335 S N -0.554 115.093 115.700 -0.089 0.000 2.356 335 S HA -0.041 4.432 4.470 0.005 0.000 0.219 335 S C 0.816 175.387 174.600 -0.047 0.000 1.036 335 S CA 0.264 58.432 58.200 -0.054 0.000 0.965 335 S CB 0.164 63.339 63.200 -0.042 0.000 0.864 335 S HN 0.230 nan 8.310 nan 0.000 0.471 336 K N 0.000 120.369 120.400 -0.051 0.000 2.780 336 K HA 0.000 4.323 4.320 0.005 0.000 0.191 336 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 336 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543